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

C37H35N7O5 — CID 6483225

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O
InChIInChI=1S/C37H35N7O5/c1-22(37(47)48)38-36(46)26-12-16-31(24-6-5-9-29(45)19-24)27(18-26)21-49-30-14-10-23(11-15-30)35-39-32-20-25(34-40-42-43-41-34)13-17-33(32)44(35)28-7-3-2-4-8-28/h5-6,9-20,22,28,45H,2-4,7-8,21H2,1H3,(H,38,46)(H,47,48)(H,40,41,42,43)
InChIKeyOEWNBTANAYXJBW-UHFFFAOYSA-N
MW657.73 g/mol
LogP6.54
Rot. Bonds10

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

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid (PubChem CID 6483225) has the molecular formula C37H35N7O5 and a molecular weight of 657.73 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]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]propanoic acid
PubChem CID6483225
Molecular FormulaC37H35N7O5
Molecular Weight657.73 g/mol
Exact Mass657.27
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O
InChIInChI=1S/C37H35N7O5/c1-22(37(47)48)38-36(46)26-12-16-31(24-6-5-9-29(45)19-24)27(18-26)21-49-30-14-10-23(11-15-30)35-39-32-20-25(34-40-42-43-41-34)13-17-33(32)44(35)28-7-3-2-4-8-28/h5-6,9-20,22,28,45H,2-4,7-8,21H2,1H3,(H,38,46)(H,47,48)(H,40,41,42,43)
InChIKeyOEWNBTANAYXJBW-UHFFFAOYSA-N
XLogP6.54
TPSA168.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]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-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
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

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]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]propanoic acid (CID 6483225) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]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]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]propanoic acid is CC(NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O.
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]propanoic acid?
The InChIKey is OEWNBTANAYXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O5/c1-22(37(47)48)38-36(46)26-12-16-31(24-6-5-9-29(45)19-24)27(18-26)21-49-30-14-10-23(11-15-30)35-39-32-20-25(34-40-42-43-41-34)13-17-33(32)44(35)28-7-3-2-4-8-28/h5-6,9-20,22,28,45H,2-4,7-8,21H2,1H3,(H,38,46)(H,47,48)(H,40,41,42,43).
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]propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid has a molecular weight of 657.73 g/mol, XLogP of 6.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]propanoic acid is sourced from PubChem (CID 6483225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).