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

C33H52N2O6 — CID 19893775

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

3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893775) has the molecular formula C33H52N2O6 and a molecular weight of 572.79 g/mol. Its IUPAC name is 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893775
• Molecular Formula: C33H52N2O6
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.38
• IUPAC Name: 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCC(Cc1ccccc1)C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
• InChI: InChI=1S/C33H52N2O6/c1-6-7-8-13-18-25(21-24-16-11-9-12-17-24)29(38)35-33(19-14-10-15-20-33)26(22-27(36)37)34-30(39)28-31(2,3)23-40-32(4,5)41-28/h9,11-12,16-17,25-26,28H,6-8,10,13-15,18-23H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)
• InChIKey: GPEQOUHGNVXFPX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	5.77
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-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893775) is 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCC(Cc1ccccc1)C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1.

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

The InChIKey is GPEQOUHGNVXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O6/c1-6-7-8-13-18-25(21-24-16-11-9-12-17-24)29(38)35-33(19-14-10-15-20-33)26(22-27(36)37)34-30(39)28-31(2,3)23-40-32(4,5)41-28/h9,11-12,16-17,25-26,28H,6-8,10,13-15,18-23H2,1-5H3,(H,34,39)(H,35,38)(H,36,37).

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

3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 572.79 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-benzyloctanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).