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temocillin - Moligand™ , Bacterial penicillin-binding protein inhibitor, CAS No.66148-78-5, Bacterial penicillin-binding protein inhibitor

CAS: 66148-78-5 Cat. No.: T614377 Formula: C16H18N2O7S2 Molecular Weight: 414.5 PubChem CID: 171758
COA
temocillin - Moligand™ , Bacterial penicillin-binding protein inhibitor, CAS No.66148-78-5, Bacterial penicillin-binding protein inhibitor
AVAILABLE TO ORDER
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
Synonyms
(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|TEMOCILLIN [MI]|Temocillinum|(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|TEMOCILLIN [INN]|Temocillina|Temocilline|4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((CARBOXY-3-THIENYLACETYL)AMINO)-6-METHOXY-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.ALPHA.))-|BRL 17421|Temocillin [USAN:INN:BAN]|Ethyl 2-(benzoyl-3,4-dichloroanilino)propanoate #|Temocillinum [INN-Latin]|N-((2S,5R,6S)-2-Carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid|Temocillina [INN-Spanish]|Temocillin|TEMOCILLIN [WHO-DD]|(2S,5R,6S)-6-[(3-hydroxy-3-oxo-2-thiophen-3-ylpropanoyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|BRL 17421 FREE ACID|Temocillin (USAN)|BRL 17421 [as sodium]|(2S,5R,6S)-6-[2-carboxy(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|BRL17421|BRL-17421|BRL-17421 FREE ACID|(2S,5R,6S)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|(2S,5R,6S)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Temocilline [INN-French]|N-[(2S,5R,6S)-2-Carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-3-thiophenemalonamic acid|TEMOCILLIN [MART.]|Bromocriptina (INN-Spanish)|4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxy-3-thienylacetyl)amino)-6-methoxy-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6alpha))-|(2S,5R,6S)-6-(2-carboxy-2-(thiophen-3-yl)acetamido)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|TEMOCILLIN [USAN]|BROMOCRIPTINE MESYLATE (USP-RS)|(1s,3s,5r)-3-tropyloxy-8-isopropyltropaniumbromide|Negaban
Storage
Room temperature
★
Size
Germany (EU)
USA*
Price
Qty
5mg
T614377-5mg
Made to order · 8–12 wks
€694.10
25mg
T614377-25mg
Made to order · 8–12 wks
€1,488.09
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Advanced Data Taxonomic Classification 3D Structure Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews Frequently Asked Questions

Specifications

Synonyms
(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | TEMOCILLIN [MI] | Temocillinum | (2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | TEMOCILLIN [INN] | Temocillina | Temocillin Show more
Specifications & Purity
Moligand™
Storage
Room temperature
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Bacterial penicillin-binding protein inhibitor
Product Properties
ALogP
1.1
Names and Identifiers
Canonical Smiles
CO[C@@]1(NC(=O)C(c2cscc2)C(=O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
IUPAC Name
(2S,5R,6S)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey
BVCKFLJARNKCSS-DWPRYXJFSA-N
INCHI
1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
Isomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C
PubChem CID
171758
Molecular Weight
414.5

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassAmino acids, peptides, and analogues
Intermediate Tree Nodes Peptides
Direct ParentDipeptides
Alternative Parents Penicillins  N-acyl-alpha amino acids and derivatives  1,3-dicarbonyl compounds  Dicarboxylic acids and derivatives  Thiophenes  Thiazolidines  Tertiary carboxylic acid amides  Heteroaromatic compounds  Secondary carboxylic acid amides  Azetidines  Thiohemiaminal derivatives  Azacyclic compounds  Carboxylic acids  Dialkylthioethers  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Penam - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Thiophene - Heteroaromatic compound - Azetidine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Hemithioaminal - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
External Descriptors penicillin
3D Structure
Interactive Chemical Structure Model





Associated Targets(non-human)
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Beta-lactamase L1 (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chryseobacterium indologenes (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pectobacterium atrosepticum (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serum (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates (CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight414.500 g/mol
XLogP31.100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass414.056 Da
Monoisotopic Mass414.056 Da
Topological Polar Surface Area187.000 Ų
Heavy Atom Count27
Formal Charge0
Complexity700.000
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

Frequently Asked Questions

What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 66148-78-5, the molecular formula is C16H18N2O7S2, and the molecular weight is 414.5 g/mol. InChIKey BVCKFLJARNKCSS-DWPRYXJFSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

View Moligand™ grade guide →
Bulk & Custom Packaging Need larger quantities or custom specifications? Contact our team for a tailored quote.

View related series

Antibiotic (2651) Bacterial (5803)
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