pirbenicillin - Moligand™ , CAS No.55975-92-3

CAS: 55975-92-3 Cat. No.: P612844 PubChem CID: 9871712

GRADE & PURITY Moligand™

Synonyms

8ARY01XRYU | SCHEMBL305647 | Pirbenicillin | Pirbenicillin [INN] | GTPL10845 | DTXSID70204553 | (2S,5R,6R)-6-[[(2R)-2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-car

Storage

Room temperature

Specifications

Sinonimi

8ARY01XRYU | SCHEMBL305647 | Pirbenicillin | Pirbenicillin [INN] | GTPL10845 | DTXSID70204553 | (2S,5R,6R)-6-[[(2R)-2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-car

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: O=C(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1)CN=C(c1ccncc1)N
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: WRFCGBVLTRJBKN-QSNWEANLSA-N
• INCHI: 1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29-20(32)16(13-6-4-3-5-7-13)28-15(31)12-27-19(25)14-8-10-26-11-9-14/h3-11,16-18,22H,12H2,1-2H3,(H2,25,27)(H,28,31)(H,29,32)(H,34,35)/t16-,17-,18+,22-/m1/s1
• Isomeri SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)CN=C(C4=CC=NC=C4)N)C(=O)O)C
• PubChem CID: 9871712

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Pyridines and derivatives Thiazolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carboximidamides Carboxamidines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - Penam - Pyridine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Heteroaromatic compound - Beta-lactam - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Lactam - Amidine - Azacycle - Organoheterocyclic compound - Carboxylic acid amidine - Dialkylthioether - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Thioether - Hemithioaminal - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 510.600 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 510.169 Da
• Monoisotopic Mass: 510.169 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 915.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

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 55975-92-3. InChIKey WRFCGBVLTRJBKN-QSNWEANLSA-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.