2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C32H29N3O4 — CID 154603387

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H29N3O4/c1-3-9-27(20-10-5-4-6-11-20)35-31(36)21-14-16-23(26(18-21)32(37)38)25-19-22(39-2)15-17-24(25)30-33-28-12-7-8-13-29(28)34-30/h4-8,10-19,27H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t27-/m1/s1
InChIKeyVAFOVIXSICRGNP-HHHXNRCGSA-N
MW519.60 g/mol
LogP6.87
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603387) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603387
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H29N3O4/c1-3-9-27(20-10-5-4-6-11-20)35-31(36)21-14-16-23(26(18-21)32(37)38)25-19-22(39-2)15-17-24(25)30-33-28-12-7-8-13-29(28)34-30/h4-8,10-19,27H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t27-/m1/s1
InChIKeyVAFOVIXSICRGNP-HHHXNRCGSA-N
XLogP6.87
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603387) is 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is VAFOVIXSICRGNP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-3-9-27(20-10-5-4-6-11-20)35-31(36)21-14-16-23(26(18-21)32(37)38)25-19-22(39-2)15-17-24(25)30-33-28-12-7-8-13-29(28)34-30/h4-8,10-19,27H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t27-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).