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

C31H27N3O3 — CID 154603393

IUPAC2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-10-26(20-11-4-3-5-12-20)34-30(35)21-17-18-23(25(19-21)31(36)37)22-13-6-7-14-24(22)29-32-27-15-8-9-16-28(27)33-29/h3-9,11-19,26H,2,10H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeySHVOLFBKUFZKOC-AREMUKBSSA-N
MW489.58 g/mol
LogP6.87
Rot. Bonds8

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

2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603393) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603393
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-10-26(20-11-4-3-5-12-20)34-30(35)21-17-18-23(25(19-21)31(36)37)22-13-6-7-14-24(22)29-32-27-15-8-9-16-28(27)33-29/h3-9,11-19,26H,2,10H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeySHVOLFBKUFZKOC-AREMUKBSSA-N
XLogP6.87
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

Sto-609
CID 3467590
AG-17724
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2-(1H-1,3-benzodiazol-2-yl)benzoic acid
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Bibs 39
CID 131590
3-(1H-Benzimidazol-2-yl)benzoic acid
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STO-609 acetate
CID 16760660
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603393) is 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is SHVOLFBKUFZKOC-AREMUKBSSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-2-10-26(20-11-4-3-5-12-20)34-30(35)21-17-18-23(25(19-21)31(36)37)22-13-6-7-14-24(22)29-32-27-15-8-9-16-28(27)33-29/h3-9,11-19,26H,2,10H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t26-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.87, 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)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).