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

C36H58N2O6 — CID 19893619

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

2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893619) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893619
• Molecular Formula: C36H58N2O6
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.43
• IUPAC Name: 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCC(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CC1
• InChI: InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-18-28(23-26-16-13-12-14-17-26)32(39)38-29-21-19-27(20-22-29)30(34(41)42)24-37-33(40)31-35(2,3)25-43-36(4,5)44-31/h12-14,16-17,27-31H,6-11,15,18-25H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)
• InChIKey: ZSYGVRLAETVMEJ-UHFFFAOYSA-N
• XLogP: 6.66
• 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	6.66
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 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893619) is 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCC(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CC1.

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

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

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

2-[4-(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 6.66, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-benzylundecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).