3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

C26H33N3O3S — CID 90087356

IUPAC3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C26H33N3O3S/c1-3-7-19(15-25(30)31)27-26(32)18-11-12-23-21(14-18)28-24(16-20-9-6-13-33-20)29(23)22-10-5-4-8-17(22)2/h6,9,11-14,17,19,22H,3-5,7-8,10,15-16H2,1-2H3,(H,27,32)(H,30,31)/t17-,19?,22?/m1/s1
InChIKeyZVDMFFDGRRIESS-BWDFOLQRSA-N
MW467.64 g/mol
LogP5.81
Rot. Bonds9

About 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 90087356) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID90087356
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C26H33N3O3S/c1-3-7-19(15-25(30)31)27-26(32)18-11-12-23-21(14-18)28-24(16-20-9-6-13-33-20)29(23)22-10-5-4-8-17(22)2/h6,9,11-14,17,19,22H,3-5,7-8,10,15-16H2,1-2H3,(H,27,32)(H,30,31)/t17-,19?,22?/m1/s1
InChIKeyZVDMFFDGRRIESS-BWDFOLQRSA-N
XLogP5.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (CID 90087356) is 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is CCCC(CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C.
What is the InChIKey of 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is ZVDMFFDGRRIESS-BWDFOLQRSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-7-19(15-25(30)31)27-26(32)18-11-12-23-21(14-18)28-24(16-20-9-6-13-33-20)29(23)22-10-5-4-8-17(22)2/h6,9,11-14,17,19,22H,3-5,7-8,10,15-16H2,1-2H3,(H,27,32)(H,30,31)/t17-,19?,22?/m1/s1.
What are the key properties of 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 467.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90087356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).