2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C28H29N3O3 — CID 71572170

IUPAC2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CC(C)NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C28H29N3O3/c1-18(2)14-19(3)30-27(32)22-12-13-25-26(15-22)31(17-29-25)16-20-8-10-21(11-9-20)23-6-4-5-7-24(23)28(33)34/h4-13,15,17-19H,14,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyHUJIUTCHNXQZGA-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.61
Rot. Bonds8

About 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71572170) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71572170
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CC(C)NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C28H29N3O3/c1-18(2)14-19(3)30-27(32)22-12-13-25-26(15-22)31(17-29-25)16-20-8-10-21(11-9-20)23-6-4-5-7-24(23)28(33)34/h4-13,15,17-19H,14,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyHUJIUTCHNXQZGA-UHFFFAOYSA-N
XLogP5.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066
bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 162083136
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 174231899
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
N-hydroxy-3-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
CID 87265938
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 71572170) is 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CC(C)NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HUJIUTCHNXQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18(2)14-19(3)30-27(32)22-12-13-25-26(15-22)31(17-29-25)16-20-8-10-21(11-9-20)23-6-4-5-7-24(23)28(33)34/h4-13,15,17-19H,14,16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71572170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).