benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H39N4O6S+ — CID 173319340

About benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319340) has the molecular formula C37H39N4O6S+ and a molecular weight of 667.81 g/mol. Its IUPAC name is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319340
• Molecular Formula: C37H39N4O6S+
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.26
• IUPAC Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1ccccc1CN1CCC(=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)C3SC2)C1=O
• InChI: InChI=1S/C37H38N4O6S/c1-37(2,3)47-36(45)38-29-33(43)41-30(35(44)46-31(24-13-7-5-8-14-24)25-15-9-6-10-16-25)27(23-48-34(29)41)21-26-18-20-40(32(26)42)22-28-17-11-12-19-39(28)4/h5-17,19,21,29,31,34H,18,20,22-23H2,1-4H3/p+1
• InChIKey: PBEFXKWIOWRGCU-UHFFFAOYSA-O
• XLogP: 4.57
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319340) is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1ccccc1CN1CCC(=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)C3SC2)C1=O.

What is the InChIKey of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PBEFXKWIOWRGCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N4O6S/c1-37(2,3)47-36(45)38-29-33(43)41-30(35(44)46-31(24-13-7-5-8-14-24)25-15-9-6-10-16-25)27(23-48-34(29)41)21-26-18-20-40(32(26)42)22-28-17-11-12-19-39(28)4/h5-17,19,21,29,31,34H,18,20,22-23H2,1-4H3/p+1.

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

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 667.81 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-2-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).