3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide

C17H22N2O4 — CID 163704361

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide
SMILESC#CCC(C)(C)C1OC1(C)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-5-9-16(2,3)15-17(4,23-15)11-18-12(20)8-10-19-13(21)6-7-14(19)22/h1,6-7,15H,8-11H2,2-4H3,(H,18,20)
InChIKeyKDTJPKYGMPGDQW-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.62
Rot. Bonds7

About 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide (PubChem CID 163704361) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide
PubChem CID163704361
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide
SMILESC#CCC(C)(C)C1OC1(C)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-5-9-16(2,3)15-17(4,23-15)11-18-12(20)8-10-19-13(21)6-7-14(19)22/h1,6-7,15H,8-11H2,2-4H3,(H,18,20)
InChIKeyKDTJPKYGMPGDQW-UHFFFAOYSA-N
XLogP0.62
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide (CID 163704361) is 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide is C#CCC(C)(C)C1OC1(C)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide?
The InChIKey is KDTJPKYGMPGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-9-16(2,3)15-17(4,23-15)11-18-12(20)8-10-19-13(21)6-7-14(19)22/h1,6-7,15H,8-11H2,2-4H3,(H,18,20).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide has a molecular weight of 318.37 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]methyl]propanamide is sourced from PubChem (CID 163704361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).