3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid

C34H46ClN3O4 — CID 70900239

About 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid (PubChem CID 70900239) has the molecular formula C34H46ClN3O4 and a molecular weight of 596.21 g/mol. Its IUPAC name is 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid
• PubChem CID: 70900239
• Molecular Formula: C34H46ClN3O4
• Molecular Weight: 596.21 g/mol
• Exact Mass: 595.32
• IUPAC Name: 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC1(C)CCC(C)C(C)(C)C
• InChI: InChI=1S/C34H46ClN3O4/c1-7-8-9-13-28(24-14-16-25(17-15-24)31(41)36-21-19-29(39)40)38-32(42)30(26-11-10-12-27(35)22-26)37-34(38,6)20-18-23(2)33(3,4)5/h10-12,14-17,22-23,28H,7-9,13,18-21H2,1-6H3,(H,36,41)(H,39,40)
• InChIKey: YJARETOEZALRFV-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.21
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid (CID 70900239) is 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid is CCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC1(C)CCC(C)C(C)(C)C.

What is the InChIKey of 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid?

The InChIKey is YJARETOEZALRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O4/c1-7-8-9-13-28(24-14-16-25(17-15-24)31(41)36-21-19-29(39)40)38-32(42)30(26-11-10-12-27(35)22-26)37-34(38,6)20-18-23(2)33(3,4)5/h10-12,14-17,22-23,28H,7-9,13,18-21H2,1-6H3,(H,36,41)(H,39,40).

What are the key properties of 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid has a molecular weight of 596.21 g/mol, XLogP of 7.68, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).