Cefbuperazone - Moligand™, ≥95% , CAS No.76610-84-9

CAS: 76610-84-9 Cat. No.: C683759 Molecular Weight: 627.65 PubChem CID: 127527

GRADE & PURITY Moligand™, ≥95%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528763890
• Canonical Smiles: CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
• IUPAC Name: (6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: SMSRCGPDNDCXFR-CYWZMYCQSA-N
• INCHI: 1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
• Isomeric SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
• Alternate CAS: 76610-84-9
• PubChem CID: 127527
• MeSH Entry Terms: cefbuperazone;cefbuperazone sodium, (6R-(6alpha,7alpha,7(2R*,3S*)))-isomer;sodium 7beta-(2R, 3S)-2-(4-ethyl-2,3-dioxo-1-piperazinecarboxamido)-(3-hydroxybutanamido)-7alpha-methoxy-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-3-cephem-4-carboxylate;T 1982;T-1
• Molecular Weight: 627.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Cephamycins N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides Piperazine carboxamides Dioxopiperazines Alkylarylthioethers N-acyl ureas N-alkylpiperazines 1,3-thiazines N-acyl amines Tetrazoles Tertiary carboxylic acid amides Dicarboximides Heteroaromatic compounds Azetidines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Cephamycin - Cephalosporin - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Piperazine-1-carboxamide - Cephem - Aryl thioether - Dioxopiperazine - N-acyl urea - Ureide - Alkylarylthioether - N-alkylpiperazine - Piperazine - N-acyl-amine - Fatty acyl - Meta-thiazine - Fatty amide - 1,4-diazinane - Heteroaromatic compound - Azole - Beta-lactam - Dicarboximide - Tetrazole - Tertiary carboxylic acid amide - Carbonic acid derivative - Urea - Azetidine - Lactam - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Sulfenyl compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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

Associated Targets(non-human)

Citrobacter freundii (1864 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 627.700 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 627.153 Da
• Monoisotopic Mass: 627.153 Da
• Topological Polar Surface Area: 280.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1210.000
• 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