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

C32H51N3O6 — CID 19893601

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

[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893601) has the molecular formula C32H51N3O6 and a molecular weight of 573.78 g/mol. Its IUPAC name is [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893601
• Molecular Formula: C32H51N3O6
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.38
• IUPAC Name: [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCN(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C32H51N3O6/c1-6-7-8-14-21-35(22-24-15-10-9-11-16-24)30(38)34-25-17-12-13-18-26(25)40-27(36)19-20-33-29(37)28-31(2,3)23-39-32(4,5)41-28/h9-11,15-16,25-26,28H,6-8,12-14,17-23H2,1-5H3,(H,33,37)(H,34,38)
• InChIKey: RLAMSISOODXOSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	5.32
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(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893601) is [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

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

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

The InChIKey is RLAMSISOODXOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O6/c1-6-7-8-14-21-35(22-24-15-10-9-11-16-24)30(38)34-25-17-12-13-18-26(25)40-27(36)19-20-33-29(37)28-31(2,3)23-39-32(4,5)41-28/h9-11,15-16,25-26,28H,6-8,12-14,17-23H2,1-5H3,(H,33,37)(H,34,38).

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

[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 573.78 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).