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

C29H53N3O6 — CID 19893846

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

[2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893846) has the molecular formula C29H53N3O6 and a molecular weight of 539.76 g/mol. Its IUPAC name is [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893846
• Molecular Formula: C29H53N3O6
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.39
• IUPAC Name: [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCC(NC(=O)NC1CCCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)C
• InChI: InChI=1S/C29H53N3O6/c1-8-9-11-14-21(20(2)3)31-27(35)32-22-15-12-10-13-16-23(22)37-24(33)17-18-30-26(34)25-28(4,5)19-36-29(6,7)38-25/h20-23,25H,8-19H2,1-7H3,(H,30,34)(H2,31,32,35)
• InChIKey: ZPXUGVLMIKISPP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	4.82
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-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893846) is [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCC(NC(=O)NC1CCCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)C.

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

The InChIKey is ZPXUGVLMIKISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O6/c1-8-9-11-14-21(20(2)3)31-27(35)32-22-15-12-10-13-16-23(22)37-24(33)17-18-30-26(34)25-28(4,5)19-36-29(6,7)38-25/h20-23,25H,8-19H2,1-7H3,(H,30,34)(H2,31,32,35).

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

[2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 539.76 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyloctan-3-ylcarbamoylamino)cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).