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

C45H40N8O5 — CID 6483227

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C45H40N8O5/c54-35-11-6-8-28(23-35)37-19-15-31(44(55)48-40(45(56)57)25-33-22-29-7-4-5-12-38(29)46-33)21-32(37)26-58-36-17-13-27(14-18-36)43-47-39-24-30(42-49-51-52-50-42)16-20-41(39)53(43)34-9-2-1-3-10-34/h4-8,11-24,34,40,46,54H,1-3,9-10,25-26H2,(H,48,55)(H,56,57)(H,49,50,51,52)
InChIKeyNWELURZGAJHZBW-UHFFFAOYSA-N
MW772.87 g/mol
LogP8.25
Rot. Bonds12

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)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-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 6483227) has the molecular formula C45H40N8O5 and a molecular weight of 772.87 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-(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-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID6483227
Molecular FormulaC45H40N8O5
Molecular Weight772.87 g/mol
Exact Mass772.31
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C45H40N8O5/c54-35-11-6-8-28(23-35)37-19-15-31(44(55)48-40(45(56)57)25-33-22-29-7-4-5-12-38(29)46-33)21-32(37)26-58-36-17-13-27(14-18-36)43-47-39-24-30(42-49-51-52-50-42)16-20-41(39)53(43)34-9-2-1-3-10-34/h4-8,11-24,34,40,46,54H,1-3,9-10,25-26H2,(H,48,55)(H,56,57)(H,49,50,51,52)
InChIKeyNWELURZGAJHZBW-UHFFFAOYSA-N
XLogP8.25
TPSA183.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 58.25
H-Bond Donors ≤ 55
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]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
(2S)-2-[[1-cyclohexyl-2-(2-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491162
(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 46881989
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(5H-tetrazol-5-yl)-1H-indol-3-yl]propanoic acid
CID 44384524
(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-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127029204

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-(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-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 6483227) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(NC(Cc1cc2ccccc2[nH]1)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-(1H-indol-2-yl)propanoic acid?
The InChIKey is NWELURZGAJHZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8O5/c54-35-11-6-8-28(23-35)37-19-15-31(44(55)48-40(45(56)57)25-33-22-29-7-4-5-12-38(29)46-33)21-32(37)26-58-36-17-13-27(14-18-36)43-47-39-24-30(42-49-51-52-50-42)16-20-41(39)53(43)34-9-2-1-3-10-34/h4-8,11-24,34,40,46,54H,1-3,9-10,25-26H2,(H,48,55)(H,56,57)(H,49,50,51,52).
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-(1H-indol-2-yl)propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 772.87 g/mol, XLogP of 8.25, 12 rotatable bonds, 5 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]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 6483227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).