benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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

C37H36FN3O6S — CID 67720515

About benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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 67720515) has the molecular formula C37H36FN3O6S and a molecular weight of 669.78 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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: 67720515
• Molecular Formula: C37H36FN3O6S
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.23
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cccc(F)c4)C3=O)CS[C@H]12
• InChI: InChI=1S/C37H36FN3O6S/c1-37(2,3)47-36(45)39-29-33(43)41-30(35(44)46-31(24-12-6-4-7-13-24)25-14-8-5-9-15-25)27(22-48-34(29)41)20-26-17-18-40(32(26)42)21-23-11-10-16-28(38)19-23/h4-16,19-20,29,31,34H,17-18,21-22H2,1-3H3,(H,39,45)/t29-,34-/m1/s1
• InChIKey: GJKRJJWREQIWBH-ANHUGMMASA-N
• XLogP: 5.88
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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 67720515) is benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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 CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cccc(F)c4)C3=O)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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 GJKRJJWREQIWBH-ANHUGMMASA-N. The full InChI is InChI=1S/C37H36FN3O6S/c1-37(2,3)47-36(45)39-29-33(43)41-30(35(44)46-31(24-12-6-4-7-13-24)25-14-8-5-9-15-25)27(22-48-34(29)41)20-26-17-18-40(32(26)42)21-23-11-10-16-28(38)19-23/h4-16,19-20,29,31,34H,17-18,21-22H2,1-3H3,(H,39,45)/t29-,34-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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-[[1-[(3-fluorophenyl)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 669.78 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[(3-fluorophenyl)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 67720515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).