1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione

C35H58N4O4 — CID 161103918

IUPAC1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione
SMILESC/C(=C\C(C)(C)C)CC1CC(=O)N(CCCCCN2CCN(CCN3C(=O)CC(C/C(C)=C/C(C)(C)C)C3=O)CC2)C1=O
InChIInChI=1S/C35H58N4O4/c1-26(24-34(3,4)5)20-28-22-30(40)38(32(28)42)13-11-9-10-12-36-14-16-37(17-15-36)18-19-39-31(41)23-29(33(39)43)21-27(2)25-35(6,7)8/h24-25,28-29H,9-23H2,1-8H3/b26-24+,27-25+
InChIKeyOGVIWTWFGFZEFV-OWUYFMIJSA-N
MW598.87 g/mol
LogP5.29
Rot. Bonds13

About 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione

1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione (PubChem CID 161103918) has the molecular formula C35H58N4O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione
PubChem CID161103918
Molecular FormulaC35H58N4O4
Molecular Weight598.87 g/mol
Exact Mass598.45
IUPAC Name1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione
SMILESC/C(=C\C(C)(C)C)CC1CC(=O)N(CCCCCN2CCN(CCN3C(=O)CC(C/C(C)=C/C(C)(C)C)C3=O)CC2)C1=O
InChIInChI=1S/C35H58N4O4/c1-26(24-34(3,4)5)20-28-22-30(40)38(32(28)42)13-11-9-10-12-36-14-16-37(17-15-36)18-19-39-31(41)23-29(33(39)43)21-27(2)25-35(6,7)8/h24-25,28-29H,9-23H2,1-8H3/b26-24+,27-25+
InChIKeyOGVIWTWFGFZEFV-OWUYFMIJSA-N
XLogP5.29
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione (CID 161103918) is 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione is C/C(=C\C(C)(C)C)CC1CC(=O)N(CCCCCN2CCN(CCN3C(=O)CC(C/C(C)=C/C(C)(C)C)C3=O)CC2)C1=O.
What is the InChIKey of 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione?
The InChIKey is OGVIWTWFGFZEFV-OWUYFMIJSA-N. The full InChI is InChI=1S/C35H58N4O4/c1-26(24-34(3,4)5)20-28-22-30(40)38(32(28)42)13-11-9-10-12-36-14-16-37(17-15-36)18-19-39-31(41)23-29(33(39)43)21-27(2)25-35(6,7)8/h24-25,28-29H,9-23H2,1-8H3/b26-24+,27-25+.
What are the key properties of 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione?
1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione has a molecular weight of 598.87 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[2-[2,5-dioxo-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidin-1-yl]ethyl]piperazin-1-yl]pentyl]-3-[(E)-2,4,4-trimethylpent-2-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 161103918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).