3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid

C27H33N3O3 — CID 110077162

IUPAC3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21
InChIInChI=1S/C27H33N3O3/c31-25(29(19-17-26(32)33)18-15-21-9-3-1-4-10-21)16-20-30-24-14-8-7-13-23(24)28-27(30)22-11-5-2-6-12-22/h1,3-4,7-10,13-14,22H,2,5-6,11-12,15-20H2,(H,32,33)
InChIKeyNSQCNLZKPYDIAP-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.02
Rot. Bonds10

About 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid

3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid (PubChem CID 110077162) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid
PubChem CID110077162
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21
InChIInChI=1S/C27H33N3O3/c31-25(29(19-17-26(32)33)18-15-21-9-3-1-4-10-21)16-20-30-24-14-8-7-13-23(24)28-27(30)22-11-5-2-6-12-22/h1,3-4,7-10,13-14,22H,2,5-6,11-12,15-20H2,(H,32,33)
InChIKeyNSQCNLZKPYDIAP-UHFFFAOYSA-N
XLogP5.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-1-(2-phenylethyl)benzimidazole
CID 102490479
2-cyclopentyl-1-(3-phenylpropyl)benzimidazole
CID 134083928
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
3-(2-cyclohexylbenzimidazol-1-yl)propanamide;2,2-dimethylpropane;ethane
CID 145335496
(4S)-1-methyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 39115849
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
4-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 22716378
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
4-[(2-cyclohexylbenzimidazol-1-yl)methyl]aniline
CID 82150076
N-cyclohexyl-3-(2-cyclohexyl-6-methylbenzimidazol-1-yl)-N-ethylpropanamide
CID 170097440
2-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747736

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid (CID 110077162) is 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21.
What is the InChIKey of 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid?
The InChIKey is NSQCNLZKPYDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-25(29(19-17-26(32)33)18-15-21-9-3-1-4-10-21)16-20-30-24-14-8-7-13-23(24)28-27(30)22-11-5-2-6-12-22/h1,3-4,7-10,13-14,22H,2,5-6,11-12,15-20H2,(H,32,33).
What are the key properties of 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid?
3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyclohexylbenzimidazol-1-yl)propanoyl-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 110077162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).