2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C35H34ClN3O3S — CID 87549971

About 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87549971) has the molecular formula C35H34ClN3O3S and a molecular weight of 612.20 g/mol. Its IUPAC name is 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87549971
• Molecular Formula: C35H34ClN3O3S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C35H34ClN3O3S/c1-3-8-32-38-33-22(2)17-26(34(40)37-27(21-43)18-25-9-4-7-12-30(25)36)19-31(33)39(32)20-23-13-15-24(16-14-23)28-10-5-6-11-29(28)35(41)42/h4-7,9-17,19,27,43H,3,8,18,20-21H2,1-2H3,(H,37,40)(H,41,42)/t27-/m1/s1
• InChIKey: AKIULVVVZKJMRS-HHHXNRCGSA-N
• XLogP: 7.64
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 87549971) is 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is AKIULVVVZKJMRS-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H34ClN3O3S/c1-3-8-32-38-33-22(2)17-26(34(40)37-27(21-43)18-25-9-4-7-12-30(25)36)19-31(33)39(32)20-23-13-15-24(16-14-23)28-10-5-6-11-29(28)35(41)42/h4-7,9-17,19,27,43H,3,8,18,20-21H2,1-2H3,(H,37,40)(H,41,42)/t27-/m1/s1.

What are the key properties of 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 612.20 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87549971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).