[2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C32H57N3O6 — CID 19893435

About [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893435) has the molecular formula C32H57N3O6 and a molecular weight of 579.82 g/mol. Its IUPAC name is [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893435
• Molecular Formula: C32H57N3O6
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.42
• IUPAC Name: [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
• InChI: InChI=1S/C32H57N3O6/c1-6-7-8-13-19-32(20-14-10-15-21-32)35-29(38)34-24-16-11-9-12-17-25(24)40-26(36)18-22-33-28(37)27-30(2,3)23-39-31(4,5)41-27/h24-25,27H,6-23H2,1-5H3,(H,33,37)(H2,34,35,38)
• InChIKey: RHWNLVCEPSTOAC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
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-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893435) is [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1.

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

The InChIKey is RHWNLVCEPSTOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O6/c1-6-7-8-13-19-32(20-14-10-15-21-32)35-29(38)34-24-16-11-9-12-17-25(24)40-26(36)18-22-33-28(37)27-30(2,3)23-39-31(4,5)41-27/h24-25,27H,6-23H2,1-5H3,(H,33,37)(H2,34,35,38).

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

[2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 579.82 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-hexylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).