3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid

C28H27FN4O6 — CID 23733763

About 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23733763) has the molecular formula C28H27FN4O6 and a molecular weight of 534.54 g/mol. Its IUPAC name is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 23733763
• Molecular Formula: C28H27FN4O6
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
• InChI: InChI=1S/C28H27FN4O6/c29-22-10-7-19(8-11-22)23(18-26(34)35)30-27(36)21-9-12-24(25(17-21)33(38)39)31-13-4-14-32(16-15-31)28(37)20-5-2-1-3-6-20/h1-3,5-12,17,23H,4,13-16,18H2,(H,30,36)(H,34,35)
• InChIKey: XKOZAASBKUTRCG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23733763) is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

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

The canonical SMILES for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1.

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

The InChIKey is XKOZAASBKUTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O6/c29-22-10-7-19(8-11-22)23(18-26(34)35)30-27(36)21-9-12-24(25(17-21)33(38)39)31-13-4-14-32(16-15-31)28(37)20-5-2-1-3-6-20/h1-3,5-12,17,23H,4,13-16,18H2,(H,30,36)(H,34,35).

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

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 534.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23733763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).