4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid

C44H43N4O8S+ — CID 67667363

About 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid

4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 67667363) has the molecular formula C44H43N4O8S+ and a molecular weight of 787.92 g/mol. Its IUPAC name is 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid
• PubChem CID: 67667363
• Molecular Formula: C44H43N4O8S+
• Molecular Weight: 787.92 g/mol
• Exact Mass: 787.28
• IUPAC Name: 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](Cc5ccc(C(=O)O)cc5)cc4)C3=O)CSC12
• InChI: InChI=1S/C44H42N4O8S/c1-44(2,3)56-43(54)45-35-39(50)48-36(42(53)55-37(30-10-6-4-7-11-30)31-12-8-5-9-13-31)34(27-57-40(35)48)24-33-20-23-47(38(33)49)26-29-18-21-46(22-19-29)25-28-14-16-32(17-15-28)41(51)52/h4-19,21-22,24,35,37,40H,20,23,25-27H2,1-3H3,(H-,45,51,52,54)/p+1
• InChIKey: BUGMINXCNVLNDW-UHFFFAOYSA-O
• XLogP: 5.77
• TPSA: 146.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 67667363) is 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](Cc5ccc(C(=O)O)cc5)cc4)C3=O)CSC12.

What is the InChIKey of 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid?

The InChIKey is BUGMINXCNVLNDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H42N4O8S/c1-44(2,3)56-43(54)45-35-39(50)48-36(42(53)55-37(30-10-6-4-7-11-30)31-12-8-5-9-13-31)34(27-57-40(35)48)24-33-20-23-47(38(33)49)26-29-18-21-46(22-19-29)25-28-14-16-32(17-15-28)41(51)52/h4-19,21-22,24,35,37,40H,20,23,25-27H2,1-3H3,(H-,45,51,52,54)/p+1.

What are the key properties of 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid?

4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 787.92 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[[2-benzhydryloxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylidene]-2-oxopyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67667363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).