2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate

C54H107N3O6 — CID 168858029

About 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate

2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate (PubChem CID 168858029) has the molecular formula C54H107N3O6 and a molecular weight of 894.46 g/mol. Its IUPAC name is 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate.

Molecular Properties

• Compound Name: 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate
• PubChem CID: 168858029
• Molecular Formula: C54H107N3O6
• Molecular Weight: 894.46 g/mol
• Exact Mass: 893.82
• IUPAC Name: 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate
• SMILES: CCCCCCCCC(CCCCCCCC)CNC(=O)CCOC(COCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CN(C)CCN(CCO)C1CCC1
• InChI: InChI=1S/C54H107N3O6/c1-6-10-14-18-22-26-31-49(32-27-23-19-15-11-7-2)45-55-53(59)37-44-62-52(46-56(5)39-40-57(41-42-58)51-35-30-36-51)48-61-43-38-54(60)63-47-50(33-28-24-20-16-12-8-3)34-29-25-21-17-13-9-4/h49-52,58H,6-48H2,1-5H3,(H,55,59)
• InChIKey: JHTUHHYLLHKZIX-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.46
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate?

The IUPAC name of 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate (CID 168858029) is 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate.

What is the SMILES notation for 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate?

The canonical SMILES for 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate is CCCCCCCCC(CCCCCCCC)CNC(=O)CCOC(COCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CN(C)CCN(CCO)C1CCC1.

What is the InChIKey of 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate?

The InChIKey is JHTUHHYLLHKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107N3O6/c1-6-10-14-18-22-26-31-49(32-27-23-19-15-11-7-2)45-55-53(59)37-44-62-52(46-56(5)39-40-57(41-42-58)51-35-30-36-51)48-61-43-38-54(60)63-47-50(33-28-24-20-16-12-8-3)34-29-25-21-17-13-9-4/h49-52,58H,6-48H2,1-5H3,(H,55,59).

What are the key properties of 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate?

2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate has a molecular weight of 894.46 g/mol, XLogP of 12.84, 49 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate is sourced from PubChem (CID 168858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).