3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid

C34H45ClFN3O4 — CID 70900336

About 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 70900336) has the molecular formula C34H45ClFN3O4 and a molecular weight of 614.20 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 70900336
• Molecular Formula: C34H45ClFN3O4
• Molecular Weight: 614.20 g/mol
• Exact Mass: 613.31
• IUPAC Name: 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC1(C)CCC(C)C(C)(C)CC
• InChI: InChI=1S/C34H45ClFN3O4/c1-7-9-10-28(23-11-13-24(14-12-23)31(42)37-20-18-29(40)41)39-32(43)30(25-15-16-27(36)26(35)21-25)38-34(39,6)19-17-22(3)33(4,5)8-2/h11-16,21-22,28H,7-10,17-20H2,1-6H3,(H,37,42)(H,40,41)/t22?,28-,34?/m1/s1
• InChIKey: SNBWIHMEUJINFU-BEQAMILISA-N
• XLogP: 7.82
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.20
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 70900336) is 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC1(C)CCC(C)C(C)(C)CC.

What is the InChIKey of 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is SNBWIHMEUJINFU-BEQAMILISA-N. The full InChI is InChI=1S/C34H45ClFN3O4/c1-7-9-10-28(23-11-13-24(14-12-23)31(42)37-20-18-29(40)41)39-32(43)30(25-15-16-27(36)26(35)21-25)38-34(39,6)19-17-22(3)33(4,5)8-2/h11-16,21-22,28H,7-10,17-20H2,1-6H3,(H,37,42)(H,40,41)/t22?,28-,34?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 614.20 g/mol, XLogP of 7.82, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).