3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C36H58N2O6 — CID 67795548

About 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67795548) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 67795548
• Molecular Formula: C36H58N2O6
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.43
• IUPAC Name: 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCC(C(=O)NC1CCCC(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)C1)c1ccccc1
• InChI: InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-16-22-29(26-18-14-13-15-19-26)33(41)37-28-21-17-20-27(23-28)30(24-31(39)40)38-34(42)32-35(2,3)25-43-36(4,5)44-32/h13-15,18-19,27-30,32H,6-12,16-17,20-25H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)
• InChIKey: DCBVARFBNYNKEU-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	7.11
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-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67795548) is 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(C(=O)NC1CCCC(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)C1)c1ccccc1.

What is the InChIKey of 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is DCBVARFBNYNKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-16-22-29(26-18-14-13-15-19-26)33(41)37-28-21-17-20-27(23-28)30(24-31(39)40)38-34(42)32-35(2,3)25-43-36(4,5)44-32/h13-15,18-19,27-30,32H,6-12,16-17,20-25H2,1-5H3,(H,37,41)(H,38,42)(H,39,40).

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

3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 614.87 g/mol, XLogP of 7.11, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67795548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).