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

C60H111N5O4 — CID 6437897

IUPAC1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCC/C=C/CCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCC/C=C/CCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C60H111N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-56-54-58(67)65(60(56)69)52-50-63-48-46-61-45-47-62-49-51-64-57(66)53-55(59(64)68)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h18,20,28,30,55-56,61-63H,3-17,19,21-27,29,31-54H2,1-2H3/b20-18+,30-28+
InChIKeyASJDYKOHJKINAF-MFUCQSKJSA-N
MW966.58 g/mol
LogP14.48
Rot. Bonds52

About 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione

1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione (PubChem CID 6437897) has the molecular formula C60H111N5O4 and a molecular weight of 966.58 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione
PubChem CID6437897
Molecular FormulaC60H111N5O4
Molecular Weight966.58 g/mol
Exact Mass965.86
IUPAC Name1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCC/C=C/CCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCC/C=C/CCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C60H111N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-56-54-58(67)65(60(56)69)52-50-63-48-46-61-45-47-62-49-51-64-57(66)53-55(59(64)68)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h18,20,28,30,55-56,61-63H,3-17,19,21-27,29,31-54H2,1-2H3/b20-18+,30-28+
InChIKeyASJDYKOHJKINAF-MFUCQSKJSA-N
XLogP14.48
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.58
LogP ≤ 514.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione (CID 6437897) is 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-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-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-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/CCCCCCCCCCCCCCC)C2=O)C1=O.
What is the InChIKey of 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione?
The InChIKey is ASJDYKOHJKINAF-MFUCQSKJSA-N. The full InChI is InChI=1S/C60H111N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-56-54-58(67)65(60(56)69)52-50-63-48-46-61-45-47-62-49-51-64-57(66)53-55(59(64)68)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h18,20,28,30,55-56,61-63H,3-17,19,21-27,29,31-54H2,1-2H3/b20-18+,30-28+.
What are the key properties of 1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione?
1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione has a molecular weight of 966.58 g/mol, XLogP of 14.48, 52 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-[2,5-dioxo-3-[(E)-tetracos-8-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-icos-11-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6437897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).