chempirical

Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N2O5SCAS 54639-48-4500.57 g/mol

Open in Covalent MOL file
OOOHSNHOON
AlkeneAmideEsterLactamSulfide

Properties

Molecular formula
C28H24N2O5S
Molar mass
500.57 g/mol
Exact mass
500.1406 Da
logP
4.57Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
54639-48-4
SMILES
O=C(OC(c1ccccc1)c1ccccc1)C1=C(O)CS[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N12
InChIKey
HJINVAQLVZRFTL-YIXXDRMTSA-N
InChI
InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1

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Names and synonyms

5 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
  • 7-Phenylacetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester
  • Benzhydryl (6R,7R)-7β-[(phenylacetyl)amino]-3-hydroxy-3-cephem-4-carboxylate

Work with Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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

Similar compounds

(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate104146-10-353 % similar Cefaclor53994-73-344 % similar Penicillin G61-33-642 % similar Cefaclor monohydrate70356-03-542 % similar Cephalexin15686-71-242 % similar Cephalothin153-61-741 % similar Cephalexin monohydrate23325-78-241 % similar Cephapirin benzathine97468-37-639 % similar

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

Elsewhere

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