3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C39H64N2O6 — CID 57188627

About 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57188627) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57188627
• Molecular Formula: C39H64N2O6
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.48
• IUPAC Name: 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
• InChI: InChI=1S/C39H64N2O6/c1-6-7-8-9-10-11-12-16-22-39(23-17-13-18-24-39)36(45)41-31-20-15-14-19-28(31)30(26-32(42)43)33-29(21-25-40-33)34(44)35-37(2,3)27-46-38(4,5)47-35/h21,25,28,30-31,35,40H,6-20,22-24,26-27H2,1-5H3,(H,41,45)(H,42,43)
• InChIKey: RJKXKTSOYXQSLI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	9.09
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 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57188627) is 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCCCC1.

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

The InChIKey is RJKXKTSOYXQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-6-7-8-9-10-11-12-16-22-39(23-17-13-18-24-39)36(45)41-31-20-15-14-19-28(31)30(26-32(42)43)33-29(21-25-40-33)34(44)35-37(2,3)27-46-38(4,5)47-35/h21,25,28,30-31,35,40H,6-20,22-24,26-27H2,1-5H3,(H,41,45)(H,42,43).

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

3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 656.95 g/mol, XLogP of 9.09, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-decylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57188627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).