Diphenylmethyl 7β-amino-7α-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate

C₂₄H₂₄N₆O₄S₂CAS 56610-72-1524.61 g/mol

Open in Covalent MOL file

Alkene Amide Ester Ether Lactam Primary amine Sulfide

Properties

Molecular formula: C₂₄H₂₄N₆O₄S₂
Molar mass: 524.61 g/mol
Exact mass: 524.1300 Da
logP: 2.11Crippen estimate
Polar surface area: 125.5 Å²
H-bond donors / acceptors: 1 / 10
Rotatable bonds: 8
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

56610-72-1

SMILES

CO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CS[C@@H]21

InChIKey

QGXKMJVEULWQSB-VWNXMTODSA-N

InChI

InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1

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Names and synonyms

2 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R,7S)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R-cis)-

Work with Diphenylmethyl 7β-amino-7α-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate

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

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