benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H26N2O7S — CID 88794911

IUPACbenzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C(=N\C(=C=O)c3ccccc3)OC(C)=O)CS[C@H]12
InChIInChI=1S/C32H26N2O7S/c1-20(36)40-29(33-25(18-35)21-12-6-3-7-13-21)24-19-42-31-28(39-2)30(37)34(31)26(24)32(38)41-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,27-28,31H,19H2,1-2H3/b33-29+/t28-,31+/m0/s1
InChIKeyZYUQKENNGYDJQC-DFJQRKOASA-N
MW582.63 g/mol
LogP4.34
Rot. Bonds8

About benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88794911) has the molecular formula C32H26N2O7S and a molecular weight of 582.63 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88794911
Molecular FormulaC32H26N2O7S
Molecular Weight582.63 g/mol
Exact Mass582.15
IUPAC Namebenzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C(=N\C(=C=O)c3ccccc3)OC(C)=O)CS[C@H]12
InChIInChI=1S/C32H26N2O7S/c1-20(36)40-29(33-25(18-35)21-12-6-3-7-13-21)24-19-42-31-28(39-2)30(37)34(31)26(24)32(38)41-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,27-28,31H,19H2,1-2H3/b33-29+/t28-,31+/m0/s1
InChIKeyZYUQKENNGYDJQC-DFJQRKOASA-N
XLogP4.34
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606116
[[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium
CID 173447602
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70447629
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
benzhydryl (6S)-7-[(2-anilinoacetyl)amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54399318
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
benzhydryl (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10600130

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88794911) is benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C(=N\C(=C=O)c3ccccc3)OC(C)=O)CS[C@H]12.
What is the InChIKey of benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZYUQKENNGYDJQC-DFJQRKOASA-N. The full InChI is InChI=1S/C32H26N2O7S/c1-20(36)40-29(33-25(18-35)21-12-6-3-7-13-21)24-19-42-31-28(39-2)30(37)34(31)26(24)32(38)41-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,27-28,31H,19H2,1-2H3/b33-29+/t28-,31+/m0/s1.
What are the key properties of benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 582.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7S)-3-[C-acetyloxy-N-(2-oxo-1-phenylethenyl)carbonimidoyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88794911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).