O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(-c4ccncc4)cs3)CS[C@H]12
CAS: 400827-68-1
Name: benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(-c4ccncc4)cs3)CS[C@H]12

Molecular Processing

Molecular formula
C36H28N4O4S3
Molecular weight
676.85
Exact mass
676.1273
XLogP
6.48
TPSA
101.49
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
10
Heavy atoms
47
Rings
7
Aromatic rings
5
Saturated rings
1
Aliphatic rings
2
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.139
Molar refractivity
184.22

Supplementary Information

InChIKey: VXJFBSXELWIKCO-KAODMTDESA-N
Synonyme
EC 609-782-3Diphenylmethyl (6R,7R)-8-oxo-7-((phenylacetyl)amino)-3-((4-(pyridin-4-yl)-1,3-thiazol-2-yl)thio)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylateDiphenylmethyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateDiphenylmethyl (6R,7R)-8-oxo-7-((2-phenylacetyl)amino)-3-((4-(4-pyridinyl)-2-thiazolyl)thio)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylateDiphenylmethyl (6R,7R)-8-oxo-7-[(phenylacetyl)amino]-3-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]thio}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateRefChem:588928609-782-3400827-68-15-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-Diphenylmethyl (6R,7R)-8-oxo-7- ((phenylacetyl)amino)-3-((4-(pyridin-4-yl)-1,3-thiazol-2-yl)thio)-5-thia-1- azabicyclo(4.2.0)oct-2-ene-2-carboxylate(6R,7R)-Benzhydryl 8-oxo-7-(2-phenylacetamido)-3-((4-(pyridin-4-yl)thiazol-2-yl)thio)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSCHEMBL3835491VXJFBSXELWIKCO-KAODMTDESA-NDTXSID501100987NS00001112Benzhydryl 7beta-[(phenylacetyl)amino]-3-[4-pyridyl-2-thiazolylthio]-3-cephem-4-carboxylateBenzhydryl 7beta-phenylacetylamino-3-[4-(4-pyridyl)-2-thiazolylthio]-3-cephem-4-carboxylatebenzhydryl (6R,7R)-8-oxo-7-(2-phenylacetamido)-3-((4-(pyridin-4-yl)thiazol-2-yl)thio)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatebenzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateBenzhydryl 7beta-[(phenylacetyl)amino]-3-[4-(4-pyridyl)-2-thiazolylthio]-3-cephem-4-carboxylate
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