5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid

C29H32N6O6 — CID 20691064

About 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid

5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 20691064) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 20691064
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)O)nc3)ccc2o1
• InChI: InChI=1S/C29H32N6O6/c1-18-14-20-15-21(8-10-24(20)41-18)31-29(33-26(37)19-7-9-23(28(39)40)30-16-19)32-22-6-2-3-13-35(27(22)38)17-25(36)34-11-4-5-12-34/h7-10,14-16,22H,2-6,11-13,17H2,1H3,(H,39,40)(H2,31,32,33,37)
• InChIKey: SMLNDPGQWMLXAK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 157.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid (CID 20691064) is 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)O)nc3)ccc2o1.

What is the InChIKey of 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid?

The InChIKey is SMLNDPGQWMLXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-18-14-20-15-21(8-10-24(20)41-18)31-29(33-26(37)19-7-9-23(28(39)40)30-16-19)32-22-6-2-3-13-35(27(22)38)17-25(36)34-11-4-5-12-34/h7-10,14-16,22H,2-6,11-13,17H2,1H3,(H,39,40)(H2,31,32,33,37).

What are the key properties of 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid?

5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 560.61 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 20691064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).