[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate

C64H122N2O10 — CID 59440032

About [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 59440032) has the molecular formula C64H122N2O10 and a molecular weight of 1079.68 g/mol. Its IUPAC name is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate
• PubChem CID: 59440032
• Molecular Formula: C64H122N2O10
• Molecular Weight: 1079.68 g/mol
• Exact Mass: 1078.91
• IUPAC Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C64H122N2O10/c1-8-12-16-20-24-28-32-36-40-47-59(67)72-54-56(74-61(69)49-42-38-34-30-26-22-18-14-10-3)52-66(51-45-44-46-58(65)63(71)76-64(5,6)7)53-57(75-62(70)50-43-39-35-31-27-23-19-15-11-4)55-73-60(68)48-41-37-33-29-25-21-17-13-9-2/h56-58H,8-55,65H2,1-7H3
• InChIKey: JPBJVWHOFRMSRT-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 160.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 56
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.68
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate?

The IUPAC name of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate (CID 59440032) is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate.

What is the SMILES notation for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate?

The canonical SMILES for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate?

The InChIKey is JPBJVWHOFRMSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122N2O10/c1-8-12-16-20-24-28-32-36-40-47-59(67)72-54-56(74-61(69)49-42-38-34-30-26-22-18-14-10-3)52-66(51-45-44-46-58(65)63(71)76-64(5,6)7)53-57(75-62(70)50-43-39-35-31-27-23-19-15-11-4)55-73-60(68)48-41-37-33-29-25-21-17-13-9-2/h56-58H,8-55,65H2,1-7H3.

What are the key properties of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate?

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 1079.68 g/mol, XLogP of 16.72, 56 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 59440032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).