(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

C34H35N3O6 — CID 57275090

About (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 57275090) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
• PubChem CID: 57275090
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
• SMILES: COC(=O)c1ccc(N(NC(=O)[C@H](CC(=O)O)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)C(=O)CCC(C)C)cc1
• InChI: InChI=1S/C34H35N3O6/c1-23(2)9-18-31(38)37(29-16-14-27(15-17-29)34(42)43-3)35-33(41)30(21-32(39)40)36-20-19-28(22-36)26-12-10-25(11-13-26)24-7-5-4-6-8-24/h4-8,10-17,19-20,22-23,30H,9,18,21H2,1-3H3,(H,35,41)(H,39,40)/t30-/m0/s1
• InChIKey: XLNCSSXGAWSZBN-PMERELPUSA-N
• XLogP: 6.13
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?

The IUPAC name of (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (CID 57275090) is (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

What is the SMILES notation for (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?

The canonical SMILES for (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is COC(=O)c1ccc(N(NC(=O)[C@H](CC(=O)O)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)C(=O)CCC(C)C)cc1.

What is the InChIKey of (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?

The InChIKey is XLNCSSXGAWSZBN-PMERELPUSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-23(2)9-18-31(38)37(29-16-14-27(15-17-29)34(42)43-3)35-33(41)30(21-32(39)40)36-20-19-28(22-36)26-12-10-25(11-13-26)24-7-5-4-6-8-24/h4-8,10-17,19-20,22-23,30H,9,18,21H2,1-3H3,(H,35,41)(H,39,40)/t30-/m0/s1.

What are the key properties of (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?

(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 581.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 57275090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).