4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid

C25H31N3O3S — CID 118427500

IUPAC4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC1C)C(=O)O
InChIInChI=1S/C25H31N3O3S/c1-15(2)12-20(25(30)31)27-24(29)17-9-10-22-19(13-17)26-23(14-18-7-5-11-32-18)28(22)21-8-4-6-16(21)3/h5,7,9-11,13,15-16,20-21H,4,6,8,12,14H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyDDXFCHMETYOGTN-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.28
Rot. Bonds8

About 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid

4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid (PubChem CID 118427500) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
PubChem CID118427500
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC1C)C(=O)O
InChIInChI=1S/C25H31N3O3S/c1-15(2)12-20(25(30)31)27-24(29)17-9-10-22-19(13-17)26-23(14-18-7-5-11-32-18)28(22)21-8-4-6-16(21)3/h5,7,9-11,13,15-16,20-21H,4,6,8,12,14H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyDDXFCHMETYOGTN-UHFFFAOYSA-N
XLogP5.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 123808749
(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 90087663
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087655
4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427555
3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087356
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 126515026
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 90079576
1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 158600777
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid (CID 118427500) is 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC1C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is DDXFCHMETYOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-15(2)12-20(25(30)31)27-24(29)17-9-10-22-19(13-17)26-23(14-18-7-5-11-32-18)28(22)21-8-4-6-16(21)3/h5,7,9-11,13,15-16,20-21H,4,6,8,12,14H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 453.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118427500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).