2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C30H24ClN3O4 — CID 59335771

IUPAC2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C30H24ClN3O4/c31-23-11-8-21(9-12-23)22-10-15-25-26(17-22)33-28(32-25)29(35)34-27(30(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyCVSWEPVMLGFMRM-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.89
Rot. Bonds9

About 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335771) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335771
Molecular FormulaC30H24ClN3O4
Molecular Weight525.99 g/mol
Exact Mass525.15
IUPAC Name2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C30H24ClN3O4/c31-23-11-8-21(9-12-23)22-10-15-25-26(17-22)33-28(32-25)29(35)34-27(30(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyCVSWEPVMLGFMRM-UHFFFAOYSA-N
XLogP5.89
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

O-[2-(1H-benzimidazol-2-ylamino)ethyl]-N-(2,6-dichlorobenzoyl)-L-tyrosine
CID 24865076
(2R,3R,4S)-N-(2-((4-Methoxybenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
CID 460238
(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 57396166
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188772
2-(4-(2-(1-(4-chlorobenzyl)piperidin-4-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11511483
2-(4-(2-(1-(4-chlorobenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11712859
2-[4-(4-benzylcarbamoyl-4''-chlorobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11845102
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845800
benzyl N-[(1S)-1-{[(2S,3S,4R)-4-{[(1R)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate
CID 5327494
2-[4-[[5-(Carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 53326752
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxyphenyl]-3H-benzimidazole-5-carboxamide
CID 11705277

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335771) is 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is CVSWEPVMLGFMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c31-23-11-8-21(9-12-23)22-10-15-25-26(17-22)33-28(32-25)29(35)34-27(30(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 525.99 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).