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

C36H58N2O6 — CID 57091714

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

3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 57091714) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 57091714
• Molecular Formula: C36H58N2O6
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.43
• IUPAC Name: 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-20-27(23-26-18-13-12-14-19-26)33(41)37-29-22-17-16-21-28(29)30(24-31(39)40)38-34(42)32-35(2,3)25-43-36(4,5)44-32/h12-14,18-19,27-30,32H,6-11,15-17,20-25H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)
• InChIKey: UBBSCRKFPGOETJ-UHFFFAOYSA-N
• XLogP: 6.80
• 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	6.80
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-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 57091714) is 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is UBBSCRKFPGOETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-20-27(23-26-18-13-12-14-19-26)33(41)37-29-22-17-16-21-28(29)30(24-31(39)40)38-34(42)32-35(2,3)25-43-36(4,5)44-32/h12-14,18-19,27-30,32H,6-11,15-17,20-25H2,1-5H3,(H,37,41)(H,38,42)(H,39,40).

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

3-[2-(2-benzylundecanoylamino)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 6.80, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57091714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).