2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C53H102N2O6 — CID 164773540

About 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 164773540) has the molecular formula C53H102N2O6 and a molecular weight of 863.41 g/mol. Its IUPAC name is 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
• PubChem CID: 164773540
• Molecular Formula: C53H102N2O6
• Molecular Weight: 863.41 g/mol
• Exact Mass: 862.77
• IUPAC Name: 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)CCN(CCO)C1CCC1
• InChI: InChI=1S/C53H102N2O6/c1-5-9-13-17-19-25-34-48(32-23-15-11-7-3)46-60-52(58)38-27-21-29-41-55(51(57)40-43-54(44-45-56)50-36-31-37-50)42-30-22-28-39-53(59)61-47-49(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h48-50,56H,5-47H2,1-4H3
• InChIKey: PHNPZAPIOFFMRY-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.41
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	1
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 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?

The IUPAC name of 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 164773540) is 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

What is the SMILES notation for 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?

The canonical SMILES for 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)CCN(CCO)C1CCC1.

What is the InChIKey of 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?

The InChIKey is PHNPZAPIOFFMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102N2O6/c1-5-9-13-17-19-25-34-48(32-23-15-11-7-3)46-60-52(58)38-27-21-29-41-55(51(57)40-43-54(44-45-56)50-36-31-37-50)42-30-22-28-39-53(59)61-47-49(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h48-50,56H,5-47H2,1-4H3.

What are the key properties of 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?

2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 863.41 g/mol, XLogP of 13.93, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 164773540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).