(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide

C32H38N4O4 — CID 167427951

About (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide

(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide (PubChem CID 167427951) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
• PubChem CID: 167427951
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H38N4O4/c1-4-27(29(37)31(39)33-20-24-15-17-26(18-16-24)25-13-9-6-10-14-25)35-30(38)28(19-22(2)3)36-32(40)34-21-23-11-7-5-8-12-23/h5-18,22,27-28H,4,19-21H2,1-3H3,(H,33,39)(H,35,38)(H2,34,36,40)/t27?,28-/m0/s1
• InChIKey: ZWPFNQCPAGGNAC-CPRJBALCSA-N
• XLogP: 4.35
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide (CID 167427951) is (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide?

The InChIKey is ZWPFNQCPAGGNAC-CPRJBALCSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-4-27(29(37)31(39)33-20-24-15-17-26(18-16-24)25-13-9-6-10-14-25)35-30(38)28(19-22(2)3)36-32(40)34-21-23-11-7-5-8-12-23/h5-18,22,27-28H,4,19-21H2,1-3H3,(H,33,39)(H,35,38)(H2,34,36,40)/t27?,28-/m0/s1.

What are the key properties of (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide?

(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide has a molecular weight of 542.68 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 167427951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).