benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H39N3O7S — CID 67720076

About benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67720076) has the molecular formula C38H39N3O7S and a molecular weight of 681.81 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67720076
• Molecular Formula: C38H39N3O7S
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.25
• IUPAC Name: benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(CN2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4SC3)C2=O)cc1
• InChI: InChI=1S/C38H39N3O7S/c1-38(2,3)48-37(45)39-30-34(43)41-31(36(44)47-32(25-11-7-5-8-12-25)26-13-9-6-10-14-26)28(23-49-35(30)41)21-27-19-20-40(33(27)42)22-24-15-17-29(46-4)18-16-24/h5-18,21,30,32,35H,19-20,22-23H2,1-4H3,(H,39,45)/b27-21+/t30-,35-/m1/s1
• InChIKey: FDDDIGAIUYDVME-VEHHSKQHSA-N
• XLogP: 5.75
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67720076) is benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(CN2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4SC3)C2=O)cc1.

What is the InChIKey of benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FDDDIGAIUYDVME-VEHHSKQHSA-N. The full InChI is InChI=1S/C38H39N3O7S/c1-38(2,3)48-37(45)39-30-34(43)41-31(36(44)47-32(25-11-7-5-8-12-25)26-13-9-6-10-14-26)28(23-49-35(30)41)21-27-19-20-40(33(27)42)22-24-15-17-29(46-4)18-16-24/h5-18,21,30,32,35H,19-20,22-23H2,1-4H3,(H,39,45)/b27-21+/t30-,35-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 681.81 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(E)-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67720076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).