2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C33H60N3O6- — CID 19893653

About 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893653) has the molecular formula C33H60N3O6- and a molecular weight of 594.86 g/mol. Its IUPAC name is 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893653
• Molecular Formula: C33H60N3O6-
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.45
• IUPAC Name: 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCNC(=O)N(CCCCCC)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1
• InChI: InChI=1S/C33H61N3O6/c1-7-9-11-13-14-18-22-34-30(40)36(23-19-12-10-8-2)33(20-16-15-17-21-33)26(29(38)39)24-35-28(37)27-31(3,4)25-41-32(5,6)42-27/h26-27H,7-25H2,1-6H3,(H,34,40)(H,35,37)(H,38,39)/p-1
• InChIKey: ZFGRVYFROIOWAF-UHFFFAOYSA-M
• XLogP: 5.30
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893653) is 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

What is the SMILES notation for 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The canonical SMILES for 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCNC(=O)N(CCCCCC)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1.

What is the InChIKey of 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The InChIKey is ZFGRVYFROIOWAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H61N3O6/c1-7-9-11-13-14-18-22-34-30(40)36(23-19-12-10-8-2)33(20-16-15-17-21-33)26(29(38)39)24-35-28(37)27-31(3,4)25-41-32(5,6)42-27/h26-27H,7-25H2,1-6H3,(H,34,40)(H,35,37)(H,38,39)/p-1.

What are the key properties of 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 594.86 g/mol, XLogP of 5.30, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).