Cefoperazone Dihydrate , CAS No.113826-44-1

CAS: 113826-44-1 Cat. No.: C1312008 분자식: C25H27N9O8S2•H2O 분자량: 645.6721802 EC 번호: 663-513-4 PubChem CID: 6420003

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.O.O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
• InChIKey: OMYIZCZQILAOGB-BYLXUVCXSA-N
• INCHI: 1S/C25H27N9O8S2.2H2O/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);2*1H2/t15-,16-,22-;;/m1../s1
• 이성체 SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.O.O
• PubChem CID: 6420003
• 분자량: 645.6721802

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Cephalosporins N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Piperazine carboxamides Dioxopiperazines N-acyl ureas N-alkylpiperazines 1-hydroxy-2-unsubstituted benzenoids Alkylarylthioethers 1,3-thiazines Heteroaromatic compounds Tertiary carboxylic acid amides Dicarboximides Tetrazoles Azetidines Secondary carboxylic acid amides Thiohemiaminal derivatives Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Dialkylthioethers Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - 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 - Phenylacetamide - Cephem - Piperazine-1-carboxamide - Dioxopiperazine - Aryl thioether - Alkylarylthioether - 1-hydroxy-2-unsubstituted benzenoid - N-acyl urea - N-alkylpiperazine - Ureide - Phenol - Benzenoid - 1,4-diazinane - Piperazine - Meta-thiazine - Monocyclic benzene moiety - Dicarboximide - Azole - Tertiary carboxylic acid amide - Tetrazole - Beta-lactam - Heteroaromatic compound - Azetidine - Urea - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carbonic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hemithioaminal - Sulfenyl compound - Thioether - Carboxylic acid - Dialkylthioether - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 681.700 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 681.164 Da
• Monoisotopic Mass: 681.164 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 3

XLogP3