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

C47H44N8O6 — CID 6483235

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C47H44N8O6/c1-59-42-21-16-29(25-43(42)60-2)37-19-14-32(46(56)50-40(47(57)58)26-34-23-30-8-6-7-11-38(30)48-34)22-33(37)27-61-36-17-12-28(13-18-36)45-49-39-24-31(44-51-53-54-52-44)15-20-41(39)55(45)35-9-4-3-5-10-35/h6-8,11-25,35,40,48H,3-5,9-10,26-27H2,1-2H3,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKeyMISJDVVXZJIWFG-UHFFFAOYSA-N
MW816.92 g/mol
LogP8.56
Rot. Bonds14

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

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 6483235) has the molecular formula C47H44N8O6 and a molecular weight of 816.92 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID6483235
Molecular FormulaC47H44N8O6
Molecular Weight816.92 g/mol
Exact Mass816.34
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C47H44N8O6/c1-59-42-21-16-29(25-43(42)60-2)37-19-14-32(46(56)50-40(47(57)58)26-34-23-30-8-6-7-11-38(30)48-34)22-33(37)27-61-36-17-12-28(13-18-36)45-49-39-24-31(44-51-53-54-52-44)15-20-41(39)55(45)35-9-4-3-5-10-35/h6-8,11-25,35,40,48H,3-5,9-10,26-27H2,1-2H3,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKeyMISJDVVXZJIWFG-UHFFFAOYSA-N
XLogP8.56
TPSA182.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-[(3,4-Dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380415
2-[4-[[6-[2-(3,4-Dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 46910582
N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70688503
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxo-ethoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-[5-(carboxymethyloxy)-1H-indol-3-yl]propanoic acid
CID 10213156
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127026337
N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127029201
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 162671964
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 162677037
Exp 063
CID 3037493
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 6483229

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-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 6483235) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is COc1ccc(-c2ccc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC.
What is the InChIKey of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is MISJDVVXZJIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N8O6/c1-59-42-21-16-29(25-43(42)60-2)37-19-14-32(46(56)50-40(47(57)58)26-34-23-30-8-6-7-11-38(30)48-34)22-33(37)27-61-36-17-12-28(13-18-36)45-49-39-24-31(44-51-53-54-52-44)15-20-41(39)55(45)35-9-4-3-5-10-35/h6-8,11-25,35,40,48H,3-5,9-10,26-27H2,1-2H3,(H,50,56)(H,57,58)(H,51,52,53,54).
What are the key properties of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 816.92 g/mol, XLogP of 8.56, 14 rotatable bonds, 4 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-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 6483235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).