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

C58H107N5O4 — CID 6437903

About 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-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)-icos-11-enyl]pyrrolidine-2,5-dione (PubChem CID 6437903) has the molecular formula C58H107N5O4 and a molecular weight of 938.52 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)-icos-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)-icos-11-enyl]pyrrolidine-2,5-dione
• PubChem CID: 6437903
• Molecular Formula: C58H107N5O4
• Molecular Weight: 938.52 g/mol
• Exact Mass: 937.83
• IUPAC Name: 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCC/C=C/CCCCCCCCCCCCC)C2=O)C1=O
• InChI: InChI=1S/C58H107N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-54-52-56(65)63(58(54)67)50-48-61-46-44-59-43-45-60-47-49-62-55(64)51-53(57(62)66)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,53-54,59-61H,3-17,19,21-25,27,29-52H2,1-2H3/b20-18+,28-26+
• InChIKey: HYDOXQCBUYBXSU-NUZQFDAVSA-N
• XLogP: 13.70
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.52
LogP ≤ 5	13.70
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)-icos-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)-icos-11-enyl]pyrrolidine-2,5-dione (CID 6437903) is 1-[2-[2-[2-[2-[3-[(E)-docos-8-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-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)-icos-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)-icos-11-enyl]pyrrolidine-2,5-dione is CCCCCCCC/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)-icos-11-enyl]pyrrolidine-2,5-dione?

The InChIKey is HYDOXQCBUYBXSU-NUZQFDAVSA-N. The full InChI is InChI=1S/C58H107N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-54-52-56(65)63(58(54)67)50-48-61-46-44-59-43-45-60-47-49-62-55(64)51-53(57(62)66)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,53-54,59-61H,3-17,19,21-25,27,29-52H2,1-2H3/b20-18+,28-26+.

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)-icos-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)-icos-11-enyl]pyrrolidine-2,5-dione has a molecular weight of 938.52 g/mol, XLogP of 13.70, 50 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)-icos-11-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6437903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).