3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid

C28H37N3O4S — CID 123808749

About 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid

3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid (PubChem CID 123808749) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
• PubChem CID: 123808749
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
• SMILES: CC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C)C(O)CC(=O)O
• InChI: InChI=1S/C28H37N3O4S/c1-17(2)13-22(25(32)16-27(33)34)30-28(35)19-10-11-24-21(14-19)29-26(15-20-8-6-12-36-20)31(24)23-9-5-4-7-18(23)3/h6,8,10-12,14,17-18,22-23,25,32H,4-5,7,9,13,15-16H2,1-3H3,(H,30,35)(H,33,34)
• InChIKey: KNMBIFNRCMERJE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?

The IUPAC name of 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid (CID 123808749) is 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid.

What is the SMILES notation for 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?

The canonical SMILES for 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid is CC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C)C(O)CC(=O)O.

What is the InChIKey of 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?

The InChIKey is KNMBIFNRCMERJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-17(2)13-22(25(32)16-27(33)34)30-28(35)19-10-11-24-21(14-19)29-26(15-20-8-6-12-36-20)31(24)23-9-5-4-7-18(23)3/h6,8,10-12,14,17-18,22-23,25,32H,4-5,7,9,13,15-16H2,1-3H3,(H,30,35)(H,33,34).

What are the key properties of 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?

3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid has a molecular weight of 511.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 123808749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).