2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C43H39N7O6 — CID 6483226

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C43H39N7O6/c51-33-15-9-26(10-16-33)21-38(43(54)55)45-42(53)30-13-19-36(28-5-4-8-34(52)23-28)31(22-30)25-56-35-17-11-27(12-18-35)41-44-37-24-29(40-46-48-49-47-40)14-20-39(37)50(41)32-6-2-1-3-7-32/h4-5,8-20,22-24,32,38,51-52H,1-3,6-7,21,25H2,(H,45,53)(H,54,55)(H,46,47,48,49)
InChIKeyWJFGAISIFVLDKH-UHFFFAOYSA-N
MW749.83 g/mol
LogP7.47
Rot. Bonds12

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 6483226) has the molecular formula C43H39N7O6 and a molecular weight of 749.83 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID6483226
Molecular FormulaC43H39N7O6
Molecular Weight749.83 g/mol
Exact Mass749.30
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C43H39N7O6/c51-33-15-9-26(10-16-33)21-38(43(54)55)45-42(53)30-13-19-36(28-5-4-8-34(52)23-28)31(22-30)25-56-35-17-11-27(12-18-35)41-44-37-24-29(40-46-48-49-47-40)14-20-39(37)50(41)32-6-2-1-3-7-32/h4-5,8-20,22-24,32,38,51-52H,1-3,6-7,21,25H2,(H,45,53)(H,54,55)(H,46,47,48,49)
InChIKeyWJFGAISIFVLDKH-UHFFFAOYSA-N
XLogP7.47
TPSA188.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.83
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
2-[4-(4-benzylcarbamoyl-4''-chlorobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11845102
1-Cyclohexyl-2-[2-fluoro-4-[[5-(isopropylcarbamoyl)-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729592
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910493
N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910494
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
2-[4-[[6-[(4-Methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380414
2-[4-[[6-[(3,4-Dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380415

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 6483226) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WJFGAISIFVLDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N7O6/c51-33-15-9-26(10-16-33)21-38(43(54)55)45-42(53)30-13-19-36(28-5-4-8-34(52)23-28)31(22-30)25-56-35-17-11-27(12-18-35)41-44-37-24-29(40-46-48-49-47-40)14-20-39(37)50(41)32-6-2-1-3-7-32/h4-5,8-20,22-24,32,38,51-52H,1-3,6-7,21,25H2,(H,45,53)(H,54,55)(H,46,47,48,49).
What are the key properties of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 749.83 g/mol, XLogP of 7.47, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 6483226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).