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

C32H40F3N3O4 — CID 70900259

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

3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 70900259) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 70900259
• Molecular Formula: C32H40F3N3O4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.30
• IUPAC Name: 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC1(C)CCC(C)C(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C32H40F3N3O4/c1-20(22-10-12-23(13-11-22)28(41)36-17-15-26(39)40)19-38-29(42)27(24-8-7-9-25(18-24)32(33,34)35)37-31(38,6)16-14-21(2)30(3,4)5/h7-13,18,20-21H,14-17,19H2,1-6H3,(H,36,41)(H,39,40)
• InChIKey: YQEDPPUKWZYHPL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid (CID 70900259) is 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid is CC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC1(C)CCC(C)C(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is YQEDPPUKWZYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-20(22-10-12-23(13-11-22)28(41)36-17-15-26(39)40)19-38-29(42)27(24-8-7-9-25(18-24)32(33,34)35)37-31(38,6)16-14-21(2)30(3,4)5/h7-13,18,20-21H,14-17,19H2,1-6H3,(H,36,41)(H,39,40).

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

3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 587.68 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).