3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C35H66N2O6 — CID 19893722

About 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893722) has the molecular formula C35H66N2O6 and a molecular weight of 610.92 g/mol. Its IUPAC name is 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893722
• Molecular Formula: C35H66N2O6
• Molecular Weight: 610.92 g/mol
• Exact Mass: 610.49
• IUPAC Name: 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCCCC(C(=O)NCCCOC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)C
• InChI: InChI=1S/C35H66N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(28(2)3)32(39)36-24-21-26-41-30(38)23-25-37-33(40)31-34(4,5)27-42-35(6,7)43-31/h28-29,31H,8-27H2,1-7H3,(H,36,39)(H,37,40)
• InChIKey: WFEOPGDRCAIANO-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	7.47
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 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893722) is 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCCCCCCC(C(=O)NCCCOC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)C.

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

The InChIKey is WFEOPGDRCAIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(28(2)3)32(39)36-24-21-26-41-30(38)23-25-37-33(40)31-34(4,5)27-42-35(6,7)43-31/h28-29,31H,8-27H2,1-7H3,(H,36,39)(H,37,40).

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

3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 610.92 g/mol, XLogP of 7.47, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).