2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C38H64N3O6- — CID 19893472

About 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893472) has the molecular formula C38H64N3O6- and a molecular weight of 658.95 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893472
• Molecular Formula: C38H64N3O6-
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.48
• IUPAC Name: 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCC/C=C/C/C=C/C/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1
• InChI: InChI=1S/C38H65N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(2)41(35(39)45)38(26-23-21-24-27-38)31(34(43)44)28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h9-10,12-13,15-16,30-32H,7-8,11,14,17-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/p-1/b10-9+,13-12+,16-15+
• InChIKey: IMGWCVOCBKQIDH-WYTUUNCASA-M
• XLogP: 6.71
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893472) is 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

What is the SMILES notation for 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The canonical SMILES for 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCC/C=C/C/C=C/C/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)[O-])CCCCC1.

What is the InChIKey of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The InChIKey is IMGWCVOCBKQIDH-WYTUUNCASA-M. The full InChI is InChI=1S/C38H65N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(2)41(35(39)45)38(26-23-21-24-27-38)31(34(43)44)28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h9-10,12-13,15-16,30-32H,7-8,11,14,17-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/p-1/b10-9+,13-12+,16-15+.

What are the key properties of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 658.95 g/mol, XLogP of 6.71, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).