3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C34H63N3O6 — CID 57094113

About 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 57094113) has the molecular formula C34H63N3O6 and a molecular weight of 609.89 g/mol. Its IUPAC name is 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 57094113
• Molecular Formula: C34H63N3O6
• Molecular Weight: 609.89 g/mol
• Exact Mass: 609.47
• IUPAC Name: 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCN(CCCCCC)C(=O)NC1CCCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C34H63N3O6/c1-7-9-11-13-14-19-23-37(22-18-12-10-8-2)32(41)36-27-21-17-15-16-20-26(27)28(24-29(38)39)35-31(40)30-33(3,4)25-42-34(5,6)43-30/h26-28,30H,7-25H2,1-6H3,(H,35,40)(H,36,41)(H,38,39)
• InChIKey: IYIDLMDIAWVHNJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.89
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 57094113) is 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCN(CCCCCC)C(=O)NC1CCCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is IYIDLMDIAWVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O6/c1-7-9-11-13-14-19-23-37(22-18-12-10-8-2)32(41)36-27-21-17-15-16-20-26(27)28(24-29(38)39)35-31(40)30-33(3,4)25-42-34(5,6)43-30/h26-28,30H,7-25H2,1-6H3,(H,35,40)(H,36,41)(H,38,39).

What are the key properties of 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 609.89 g/mol, XLogP of 7.02, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[hexyl(octyl)carbamoyl]amino]cycloheptyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57094113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).