[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate

C51H102N2O5 — CID 90248241

About [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate

[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate (PubChem CID 90248241) has the molecular formula C51H102N2O5 and a molecular weight of 823.39 g/mol. Its IUPAC name is [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
• PubChem CID: 90248241
• Molecular Formula: C51H102N2O5
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.78
• IUPAC Name: [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCCCCCC(=O)NCCC(C)C)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H102N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-56-46-49(47-58-51(55)53-42-37-35-36-40-50(54)52-43-41-48(3)4)57-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h48-49H,5-47H2,1-4H3,(H,52,54)(H,53,55)/t49-/m1/s1
• InChIKey: WWTNMARPFOHFHP-ANFMRNGASA-N
• XLogP: 15.36
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methylbutylamino)-6-oxohexyl]carbamate?

The IUPAC name of [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate (CID 90248241) is [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate?

The canonical SMILES for [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCCCCCC(=O)NCCC(C)C)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate?

The InChIKey is WWTNMARPFOHFHP-ANFMRNGASA-N. The full InChI is InChI=1S/C51H102N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-56-46-49(47-58-51(55)53-42-37-35-36-40-50(54)52-43-41-48(3)4)57-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h48-49H,5-47H2,1-4H3,(H,52,54)(H,53,55)/t49-/m1/s1.

What are the key properties of [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate?

[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate has a molecular weight of 823.39 g/mol, XLogP of 15.36, 48 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 90248241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).