benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N2O6S — CID 154410948

IUPACbenzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(O)cc3)C(=O)N12
InChIInChI=1S/C28H24N2O6S/c31-15-20-16-37-27-22(29-25(33)19-11-13-21(32)14-12-19)26(34)30(27)23(20)28(35)36-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,31-32H,15-16H2,(H,29,33)/t22-,27+/m0/s1
InChIKeyLBPXCVBXDHNNRU-WXVAWEFUSA-N
MW516.58 g/mol
LogP2.98
Rot. Bonds7

About benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154410948) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154410948
Molecular FormulaC28H24N2O6S
Molecular Weight516.58 g/mol
Exact Mass516.14
IUPAC Namebenzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(O)cc3)C(=O)N12
InChIInChI=1S/C28H24N2O6S/c31-15-20-16-37-27-22(29-25(33)19-11-13-21(32)14-12-19)26(34)30(27)23(20)28(35)36-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,31-32H,15-16H2,(H,29,33)/t22-,27+/m0/s1
InChIKeyLBPXCVBXDHNNRU-WXVAWEFUSA-N
XLogP2.98
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (6R)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70491125
4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 154410950
benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912
benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11363639
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723
[2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 19806617
benzhydryl (6S,7R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54314708
benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713143
benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711762

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154410948) is benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(O)cc3)C(=O)N12.
What is the InChIKey of benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LBPXCVBXDHNNRU-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H24N2O6S/c31-15-20-16-37-27-22(29-25(33)19-11-13-21(32)14-12-19)26(34)30(27)23(20)28(35)36-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,31-32H,15-16H2,(H,29,33)/t22-,27+/m0/s1.
What are the key properties of benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154410948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).