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

C34H61N2O6- — CID 19893698

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

2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893698) has the molecular formula C34H61N2O6- and a molecular weight of 593.87 g/mol. Its IUPAC name is 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893698
• Molecular Formula: C34H61N2O6-
• Molecular Weight: 593.87 g/mol
• Exact Mass: 593.45
• IUPAC Name: 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCCCCCC(CC)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1
• InChI: InChI=1S/C34H62N2O6/c1-7-9-10-11-12-13-14-15-16-18-21-26(8-2)29(37)36-34(22-19-17-20-23-34)27(31(39)40)24-35-30(38)28-32(3,4)25-41-33(5,6)42-28/h26-28H,7-25H2,1-6H3,(H,35,38)(H,36,37)(H,39,40)/p-1
• InChIKey: KDVJZNWEJZEJNR-UHFFFAOYSA-M
• XLogP: 5.80
• TPSA: 116.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.87
LogP ≤ 5	5.80
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-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893698) is 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCCCC(CC)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1.

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

The InChIKey is KDVJZNWEJZEJNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H62N2O6/c1-7-9-10-11-12-13-14-15-16-18-21-26(8-2)29(37)36-34(22-19-17-20-23-34)27(31(39)40)24-35-30(38)28-32(3,4)25-41-33(5,6)42-28/h26-28H,7-25H2,1-6H3,(H,35,38)(H,36,37)(H,39,40)/p-1.

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

2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 593.87 g/mol, XLogP of 5.80, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).