(6R,7S)-7-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C₂₅H₂₇N₉O₈S₂CAS 1315481-36-7645.67 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Phenol Sulfide Urea

Properties

Molecular formula: C₂₅H₂₇N₉O₈S₂
Molar mass: 645.67 g/mol
Exact mass: 645.1424 Da
logP: -1.11Crippen estimate
Polar surface area: 220.3 Å²
H-bond donors / acceptors: 4 / 12
Rotatable bonds: 9
Stereocentres: R, S, Rin SMILES atom order

Identifiers

CAS number

1315481-36-7

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

InChIKey

GCFBRXLSHGKWDP-ZMPRRUGASA-N

InChI

InChI=1S/C25H27N9O8S2/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)/t15-,16+,22-/m1/s1

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Names and synonyms

1 names

(6R,7S)-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

Work with (6R,7S)-7-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cefoperazone sodium62893-20-383 % similar Cefpiramide sodium74849-93-753 % similar (6R,7R)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24209-38-950 % similar Cefamandole sodium30034-03-850 % similar Cefamandole34444-01-448 % similar Cefamandole nafate42540-40-947 % similar Cefpiramide70797-11-447 % similar Cefbuperazone76610-84-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cefoperazone62893-19-0

Elsewhere

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