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

C36H59N3O6 — CID 19893641

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

2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893641) has the molecular formula C36H59N3O6 and a molecular weight of 629.88 g/mol. Its IUPAC name is 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893641
• Molecular Formula: C36H59N3O6
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.44
• IUPAC Name: 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
• InChI: InChI=1S/C36H59N3O6/c1-6-7-8-9-10-11-12-19-24-39(26-28-20-15-13-16-21-28)33(43)38-36(22-17-14-18-23-36)29(32(41)42)25-37-31(40)30-34(2,3)27-44-35(4,5)45-30/h13,15-16,20-21,29-30H,6-12,14,17-19,22-27H2,1-5H3,(H,37,40)(H,38,43)(H,41,42)
• InChIKey: CNQPPTLRFPYHIQ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	7.04
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-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893641) is 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.

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

The InChIKey is CNQPPTLRFPYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N3O6/c1-6-7-8-9-10-11-12-19-24-39(26-28-20-15-13-16-21-28)33(43)38-36(22-17-14-18-23-36)29(32(41)42)25-37-31(40)30-34(2,3)27-44-35(4,5)45-30/h13,15-16,20-21,29-30H,6-12,14,17-19,22-27H2,1-5H3,(H,37,40)(H,38,43)(H,41,42).

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

2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 629.88 g/mol, XLogP of 7.04, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[benzyl(decyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).