3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C32H35N7O8 — CID 23962336

About 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23962336) has the molecular formula C32H35N7O8 and a molecular weight of 645.67 g/mol. Its IUPAC name is 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23962336
• Molecular Formula: C32H35N7O8
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.25
• IUPAC Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)C3CCCO3)CC2)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1cccnc1
• InChI: InChI=1S/C32H35N7O8/c40-29(41)19-25(22-4-1-12-33-20-22)35-30(42)21-6-11-27(37-13-3-14-38(16-15-37)31(43)28-5-2-17-47-28)26(18-21)36-32(44)34-23-7-9-24(10-8-23)39(45)46/h1,4,6-12,18,20,25,28H,2-3,5,13-17,19H2,(H,35,42)(H,40,41)(H2,34,36,44)
• InChIKey: WPMVFLHJXFEGJE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 196.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
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-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23962336) is 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)C3CCCO3)CC2)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1cccnc1.

What is the InChIKey of 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is WPMVFLHJXFEGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O8/c40-29(41)19-25(22-4-1-12-33-20-22)35-30(42)21-6-11-27(37-13-3-14-38(16-15-37)31(43)28-5-2-17-47-28)26(18-21)36-32(44)34-23-7-9-24(10-8-23)39(45)46/h1,4,6-12,18,20,25,28H,2-3,5,13-17,19H2,(H,35,42)(H,40,41)(H2,34,36,44).

What are the key properties of 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 645.67 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23962336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).