2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C34H60N2O6 — CID 67796274

About 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67796274) has the molecular formula C34H60N2O6 and a molecular weight of 592.86 g/mol. Its IUPAC name is 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 67796274
• Molecular Formula: C34H60N2O6
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.45
• IUPAC Name: 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCC1(C(=O)NC2CCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
• InChI: InChI=1S/C34H60N2O6/c1-6-7-8-9-10-11-12-14-20-34(21-15-13-16-22-34)31(40)36-27-19-17-18-25(27)26(30(38)39)23-35-29(37)28-32(2,3)24-41-33(4,5)42-28/h25-28H,6-24H2,1-5H3,(H,35,37)(H,36,40)(H,38,39)
• InChIKey: IJRGFHIOGUWIMH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67796274) is 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC1(C(=O)NC2CCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.

What is the InChIKey of 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is IJRGFHIOGUWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O6/c1-6-7-8-9-10-11-12-14-20-34(21-15-13-16-22-34)31(40)36-27-19-17-18-25(27)26(30(38)39)23-35-29(37)28-32(2,3)24-41-33(4,5)42-28/h25-28H,6-24H2,1-5H3,(H,35,37)(H,36,40)(H,38,39).

What are the key properties of 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 592.86 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-decylcyclohexanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).