1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide

C28H33N6O5+ — CID 59969841

About 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide

1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide (PubChem CID 59969841) has the molecular formula C28H33N6O5+ and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 59969841
• Molecular Formula: C28H33N6O5+
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.25
• IUPAC Name: 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc[n+](O)c3)ccc2o1
• InChI: InChI=1S/C28H32N6O5/c1-19-15-21-16-22(9-10-24(21)39-19)29-28(31-26(36)20-7-6-14-34(38)17-20)30-23-8-2-3-13-33(27(23)37)18-25(35)32-11-4-5-12-32/h6-7,9-10,14-17,23H,2-5,8,11-13,18H2,1H3,(H2-,29,30,31,36,38)/p+1/t23-/m0/s1
• InChIKey: YRNKKYWHCJEDQY-QHCPKHFHSA-O
• XLogP: 2.47
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide (CID 59969841) is 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc[n+](O)c3)ccc2o1.

What is the InChIKey of 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide?

The InChIKey is YRNKKYWHCJEDQY-QHCPKHFHSA-O. The full InChI is InChI=1S/C28H32N6O5/c1-19-15-21-16-22(9-10-24(21)39-19)29-28(31-26(36)20-7-6-14-34(38)17-20)30-23-8-2-3-13-33(27(23)37)18-25(35)32-11-4-5-12-32/h6-7,9-10,14-17,23H,2-5,8,11-13,18H2,1H3,(H2-,29,30,31,36,38)/p+1/t23-/m0/s1.

What are the key properties of 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide?

1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 59969841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).