3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C29H30N6O8 — CID 23881269

About 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23881269) has the molecular formula C29H30N6O8 and a molecular weight of 590.59 g/mol. Its IUPAC name is 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23881269
• Molecular Formula: C29H30N6O8
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: COC(=O)N1CCCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H30N6O8/c1-43-29(40)34-13-3-12-33(14-15-34)25-10-7-20(28(39)31-23(17-26(36)37)21-4-2-11-30-18-21)16-24(25)32-27(38)19-5-8-22(9-6-19)35(41)42/h2,4-11,16,18,23H,3,12-15,17H2,1H3,(H,31,39)(H,32,38)(H,36,37)
• InChIKey: SERLDINTXSIEPF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 184.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23881269) is 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is COC(=O)N1CCCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is SERLDINTXSIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O8/c1-43-29(40)34-13-3-12-33(14-15-34)25-10-7-20(28(39)31-23(17-26(36)37)21-4-2-11-30-18-21)16-24(25)32-27(38)19-5-8-22(9-6-19)35(41)42/h2,4-11,16,18,23H,3,12-15,17H2,1H3,(H,31,39)(H,32,38)(H,36,37).

What are the key properties of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 590.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23881269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).