[(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate

C56H112N2O7 — CID 126633451

About [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate

[(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate (PubChem CID 126633451) has the molecular formula C56H112N2O7 and a molecular weight of 925.52 g/mol. Its IUPAC name is [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate
• PubChem CID: 126633451
• Molecular Formula: C56H112N2O7
• Molecular Weight: 925.52 g/mol
• Exact Mass: 924.85
• IUPAC Name: [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCCCCCC(=O)NCCCOC(CC)(CC)CCO)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H112N2O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-62-51-53(63-49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2)52-64-55(61)58-45-39-37-38-43-54(60)57-46-42-50-65-56(7-3,8-4)44-47-59/h53,59H,5-52H2,1-4H3,(H,57,60)(H,58,61)/t53-/m1/s1
• InChIKey: WJAGJBHJSYTRPL-IONAWPRUSA-N
• XLogP: 15.66
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.52
LogP ≤ 5	15.66
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 [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate?

The IUPAC name of [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate (CID 126633451) is [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate?

The canonical SMILES for [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCCCCCC(=O)NCCCOC(CC)(CC)CCO)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate?

The InChIKey is WJAGJBHJSYTRPL-IONAWPRUSA-N. The full InChI is InChI=1S/C56H112N2O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-62-51-53(63-49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2)52-64-55(61)58-45-39-37-38-43-54(60)57-46-42-50-65-56(7-3,8-4)44-47-59/h53,59H,5-52H2,1-4H3,(H,57,60)(H,58,61)/t53-/m1/s1.

What are the key properties of [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate?

[(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate has a molecular weight of 925.52 g/mol, XLogP of 15.66, 54 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 126633451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).