2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C32H29N3O3 — CID 154603299

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(C)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H29N3O3/c1-3-10-26(21-12-5-4-6-13-21)35-31(36)22-17-18-23(25(19-22)32(37)38)29-20(2)11-9-14-24(29)30-33-27-15-7-8-16-28(27)34-30/h4-9,11-19,26H,3,10H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t26-/m1/s1
InChIKeyHZAQQQJYXGYJGM-AREMUKBSSA-N
MW503.60 g/mol
LogP7.17
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603299) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603299
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(C)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H29N3O3/c1-3-10-26(21-12-5-4-6-13-21)35-31(36)22-17-18-23(25(19-22)32(37)38)29-20(2)11-9-14-24(29)30-33-27-15-7-8-16-28(27)34-30/h4-9,11-19,26H,3,10H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t26-/m1/s1
InChIKeyHZAQQQJYXGYJGM-AREMUKBSSA-N
XLogP7.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603299) is 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2c(C)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is HZAQQQJYXGYJGM-AREMUKBSSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-3-10-26(21-12-5-4-6-13-21)35-31(36)22-17-18-23(25(19-22)32(37)38)29-20(2)11-9-14-24(29)30-33-27-15-7-8-16-28(27)34-30/h4-9,11-19,26H,3,10H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t26-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).