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

C54H108N4O5 — CID 168857878

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

3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide (PubChem CID 168857878) has the molecular formula C54H108N4O5 and a molecular weight of 893.48 g/mol. Its IUPAC name is 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide
• PubChem CID: 168857878
• Molecular Formula: C54H108N4O5
• Molecular Weight: 893.48 g/mol
• Exact Mass: 892.83
• IUPAC Name: 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide
• SMILES: CCCCCCCCC(CCCCCCCC)CNC(=O)CCOCC(CN(C)CCN(CCO)C1CCC1)OCCC(=O)NCC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C54H108N4O5/c1-6-10-14-18-22-26-31-49(32-27-23-19-15-11-7-2)45-55-53(60)37-43-62-48-52(47-57(5)39-40-58(41-42-59)51-35-30-36-51)63-44-38-54(61)56-46-50(33-28-24-20-16-12-8-3)34-29-25-21-17-13-9-4/h49-52,59H,6-48H2,1-5H3,(H,55,60)(H,56,61)
• InChIKey: SVXPQNBRSSZVAG-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.48
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide (CID 168857878) is 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide.

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

The canonical SMILES for 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide is CCCCCCCCC(CCCCCCCC)CNC(=O)CCOCC(CN(C)CCN(CCO)C1CCC1)OCCC(=O)NCC(CCCCCCCC)CCCCCCCC.

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

The InChIKey is SVXPQNBRSSZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N4O5/c1-6-10-14-18-22-26-31-49(32-27-23-19-15-11-7-2)45-55-53(60)37-43-62-48-52(47-57(5)39-40-58(41-42-59)51-35-30-36-51)63-44-38-54(61)56-46-50(33-28-24-20-16-12-8-3)34-29-25-21-17-13-9-4/h49-52,59H,6-48H2,1-5H3,(H,55,60)(H,56,61).

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

3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide has a molecular weight of 893.48 g/mol, XLogP of 12.41, 49 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide is sourced from PubChem (CID 168857878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).