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

C34H55N3O6 — CID 19893677

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

[2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893677) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893677
• Molecular Formula: C34H55N3O6
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.41
• IUPAC Name: [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCN(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C34H55N3O6/c1-6-7-8-9-10-16-23-37(24-26-17-12-11-13-18-26)32(40)36-27-19-14-15-20-28(27)42-29(38)21-22-35-31(39)30-33(2,3)25-41-34(4,5)43-30/h11-13,17-18,27-28,30H,6-10,14-16,19-25H2,1-5H3,(H,35,39)(H,36,40)
• InChIKey: UIAMMJGISBGTFD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	6.10
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-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893677) is [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCN(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is UIAMMJGISBGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O6/c1-6-7-8-9-10-16-23-37(24-26-17-12-11-13-18-26)32(40)36-27-19-14-15-20-28(27)42-29(38)21-22-35-31(39)30-33(2,3)25-41-34(4,5)43-30/h11-13,17-18,27-28,30H,6-10,14-16,19-25H2,1-5H3,(H,35,39)(H,36,40).

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

[2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 601.83 g/mol, XLogP of 6.10, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[benzyl(octyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).