(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate

C61H108N4O14 — CID 122547493

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate (PubChem CID 122547493) has the molecular formula C61H108N4O14 and a molecular weight of 1121.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate
• PubChem CID: 122547493
• Molecular Formula: C61H108N4O14
• Molecular Weight: 1121.55 g/mol
• Exact Mass: 1120.79
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCOCNCCCOCC(COCCCNCOCCCCCCC/C=C/CCCCCCCC)(COCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C61H108N4O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-76-53-62-41-33-45-72-49-61(51-74-47-39-59(70)78-64-55(66)35-36-56(64)67,52-75-48-40-60(71)79-65-57(68)37-38-58(65)69)50-73-46-34-42-63-54-77-44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,62-63H,3-16,21-54H2,1-2H3/b19-17+,20-18+
• InChIKey: WOZIIWUVYUGMPX-XPWSMXQVSA-N
• XLogP: 11.24
• TPSA: 206.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 58
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.55
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate (CID 122547493) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate is CCCCCCCC/C=C/CCCCCCCOCNCCCOCC(COCCCNCOCCCCCCC/C=C/CCCCCCCC)(COCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate?

The InChIKey is WOZIIWUVYUGMPX-XPWSMXQVSA-N. The full InChI is InChI=1S/C61H108N4O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-76-53-62-41-33-45-72-49-61(51-74-47-39-59(70)78-64-55(66)35-36-56(64)67,52-75-48-40-60(71)79-65-57(68)37-38-58(65)69)50-73-46-34-42-63-54-77-44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,62-63H,3-16,21-54H2,1-2H3/b19-17+,20-18+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate has a molecular weight of 1121.55 g/mol, XLogP of 11.24, 58 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate is sourced from PubChem (CID 122547493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).