2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C38H35FN4O5 — CID 11250771

IUPAC2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H35FN4O5/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)36-41-33-17-24(11-16-35(33)43(36)26-9-5-2-6-10-26)37(45)42-34(38(46)47)18-25-21-40-32-15-12-27(44)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,40,44H,2,5-6,9-10,18,22H2,(H,42,45)(H,46,47)
InChIKeyVLNOYPGCHCXQBX-UHFFFAOYSA-N
MW646.72 g/mol
LogP7.54
Rot. Bonds10

About 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11250771) has the molecular formula C38H35FN4O5 and a molecular weight of 646.72 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11250771
Molecular FormulaC38H35FN4O5
Molecular Weight646.72 g/mol
Exact Mass646.26
IUPAC Name2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H35FN4O5/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)36-41-33-17-24(11-16-35(33)43(36)26-9-5-2-6-10-26)37(45)42-34(38(46)47)18-25-21-40-32-15-12-27(44)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,40,44H,2,5-6,9-10,18,22H2,(H,42,45)(H,46,47)
InChIKeyVLNOYPGCHCXQBX-UHFFFAOYSA-N
XLogP7.54
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
CID 59190424
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
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
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11250771) is 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is VLNOYPGCHCXQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O5/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)36-41-33-17-24(11-16-35(33)43(36)26-9-5-2-6-10-26)37(45)42-34(38(46)47)18-25-21-40-32-15-12-27(44)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,40,44H,2,5-6,9-10,18,22H2,(H,42,45)(H,46,47).
What are the key properties of 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 646.72 g/mol, XLogP of 7.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11250771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).