1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione

C56H103N5O4 — CID 6437898

About 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione

1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione (PubChem CID 6437898) has the molecular formula C56H103N5O4 and a molecular weight of 910.47 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione
• PubChem CID: 6437898
• Molecular Formula: C56H103N5O4
• Molecular Weight: 910.47 g/mol
• Exact Mass: 909.80
• IUPAC Name: 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione
• SMILES: CCCCCC/C=C/CCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCC/C=C/CCCCCCCCCCCCC)C2=O)C1=O
• InChI: InChI=1S/C56H103N5O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-52-50-54(63)61(56(52)65)48-46-59-44-42-57-41-43-58-45-47-60-53(62)49-51(55(60)64)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16,24,26,51-52,57-59H,3-13,15,17-23,25,27-50H2,1-2H3/b16-14+,26-24+
• InChIKey: LTDAFWFFPKLWNP-KIRXERQRSA-N
• XLogP: 12.92
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.47
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione (CID 6437898) is 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione is CCCCCC/C=C/CCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCC/C=C/CCCCCCCCCCCCC)C2=O)C1=O.

What is the InChIKey of 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione?

The InChIKey is LTDAFWFFPKLWNP-KIRXERQRSA-N. The full InChI is InChI=1S/C56H103N5O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-52-50-54(63)61(56(52)65)48-46-59-44-42-57-41-43-58-45-47-60-53(62)49-51(55(60)64)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16,24,26,51-52,57-59H,3-13,15,17-23,25,27-50H2,1-2H3/b16-14+,26-24+.

What are the key properties of 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione?

1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione has a molecular weight of 910.47 g/mol, XLogP of 12.92, 48 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-octadec-11-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6437898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).