1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid

C36H35N3O5 — CID 69470368

IUPAC1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(N[C@H](COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H35N3O5/c40-35(41)28-18-21-33-31(22-28)37-34(39(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)43-24-32(26-12-6-2-7-13-26)38-36(42)44-23-25-10-4-1-5-11-25/h1-2,4-7,10-13,16-22,29,32H,3,8-9,14-15,23-24H2,(H,38,42)(H,40,41)/t32-/m1/s1
InChIKeyIOUDBPJKOCFGEO-JGCGQSQUSA-N
MW589.69 g/mol
LogP7.95
Rot. Bonds10

About 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 69470368) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID69470368
Molecular FormulaC36H35N3O5
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Name1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(N[C@H](COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H35N3O5/c40-35(41)28-18-21-33-31(22-28)37-34(39(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)43-24-32(26-12-6-2-7-13-26)38-36(42)44-23-25-10-4-1-5-11-25/h1-2,4-7,10-13,16-22,29,32H,3,8-9,14-15,23-24H2,(H,38,42)(H,40,41)/t32-/m1/s1
InChIKeyIOUDBPJKOCFGEO-JGCGQSQUSA-N
XLogP7.95
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1R)-2-[4-(1-cyclohexylbenzimidazol-2-yl)phenoxy]-1-phenylethyl]carbamate
CID 141026510
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2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid (CID 69470368) is 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(N[C@H](COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is IOUDBPJKOCFGEO-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H35N3O5/c40-35(41)28-18-21-33-31(22-28)37-34(39(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)43-24-32(26-12-6-2-7-13-26)38-36(42)44-23-25-10-4-1-5-11-25/h1-2,4-7,10-13,16-22,29,32H,3,8-9,14-15,23-24H2,(H,38,42)(H,40,41)/t32-/m1/s1.
What are the key properties of 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 7.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 69470368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).