4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid

C32H42ClN3O7 — CID 157083608

About 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid

4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 157083608) has the molecular formula C32H42ClN3O7 and a molecular weight of 616.16 g/mol. Its IUPAC name is 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 157083608
• Molecular Formula: C32H42ClN3O7
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.27
• IUPAC Name: 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCNC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C32H42ClN3O7/c1-2-3-18-34-31(41)24(13-9-10-19-35-32(42)43-22-25-14-7-8-15-26(25)33)21-28(37)27(20-23-11-5-4-6-12-23)36-29(38)16-17-30(39)40/h4-8,11-12,14-15,24,27H,2-3,9-10,13,16-22H2,1H3,(H,34,41)(H,35,42)(H,36,38)(H,39,40)
• InChIKey: JMNZTSSOWQYOLL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid (CID 157083608) is 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid is CCCCNC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O.

What is the InChIKey of 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is JMNZTSSOWQYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O7/c1-2-3-18-34-31(41)24(13-9-10-19-35-32(42)43-22-25-14-7-8-15-26(25)33)21-28(37)27(20-23-11-5-4-6-12-23)36-29(38)16-17-30(39)40/h4-8,11-12,14-15,24,27H,2-3,9-10,13,16-22H2,1H3,(H,34,41)(H,35,42)(H,36,38)(H,39,40).

What are the key properties of 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid?

4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 616.16 g/mol, XLogP of 4.82, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 157083608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).