2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C36H35N3O3 — CID 71571849

About 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71571849) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71571849
• Molecular Formula: C36H35N3O3
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1nc2cc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C36H35N3O3/c1-22(2)27-7-6-8-28(19-27)34(26-15-16-26)38-35(40)29-17-18-33-32(20-29)37-23(3)39(33)21-24-11-13-25(14-12-24)30-9-4-5-10-31(30)36(41)42/h4-14,17-20,22,26,34H,15-16,21H2,1-3H3,(H,38,40)(H,41,42)/t34-/m0/s1
• InChIKey: PARAHQGGTMHLRJ-UMSFTDKQSA-N
• XLogP: 7.76
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 71571849) is 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is Cc1nc2cc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is PARAHQGGTMHLRJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-22(2)27-7-6-8-28(19-27)34(26-15-16-26)38-35(40)29-17-18-33-32(20-29)37-23(3)39(33)21-24-11-13-25(14-12-24)30-9-4-5-10-31(30)36(41)42/h4-14,17-20,22,26,34H,15-16,21H2,1-3H3,(H,38,40)(H,41,42)/t34-/m0/s1.

What are the key properties of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 557.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71571849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).