3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C28H28N6O8 — CID 23761023

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

3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23761023) has the molecular formula C28H28N6O8 and a molecular weight of 576.57 g/mol. Its IUPAC name is 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23761023
• Molecular Formula: C28H28N6O8
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.20
• IUPAC Name: 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: COC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C28H28N6O8/c1-42-28(39)33-13-11-32(12-14-33)24-9-6-19(27(38)30-22(16-25(35)36)20-3-2-10-29-17-20)15-23(24)31-26(37)18-4-7-21(8-5-18)34(40)41/h2-10,15,17,22H,11-14,16H2,1H3,(H,30,38)(H,31,37)(H,35,36)
• InChIKey: MWWVGDDEEQKCLO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 184.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	3.08
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-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23761023) is 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is COC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is MWWVGDDEEQKCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O8/c1-42-28(39)33-13-11-32(12-14-33)24-9-6-19(27(38)30-22(16-25(35)36)20-3-2-10-29-17-20)15-23(24)31-26(37)18-4-7-21(8-5-18)34(40)41/h2-10,15,17,22H,11-14,16H2,1H3,(H,30,38)(H,31,37)(H,35,36).

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

3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 576.57 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23761023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).