cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide

C17H22N2O5 — CID 158686357

IUPACcyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide
SMILESCCC(C)CNC(=O)CCN1C(=O)C=CC1=O.O=C1C=CC(=O)C1
InChIInChI=1S/C12H18N2O3.C5H4O2/c1-3-9(2)8-13-10(15)6-7-14-11(16)4-5-12(14)17;6-4-1-2-5(7)3-4/h4-5,9H,3,6-8H2,1-2H3,(H,13,15);1-2H,3H2
InChIKeyIFUDTNJAWVZFJS-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.55
Rot. Bonds6

About cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide

cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide (PubChem CID 158686357) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide.

Molecular Properties

Compound Namecyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide
PubChem CID158686357
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namecyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide
SMILESCCC(C)CNC(=O)CCN1C(=O)C=CC1=O.O=C1C=CC(=O)C1
InChIInChI=1S/C12H18N2O3.C5H4O2/c1-3-9(2)8-13-10(15)6-7-14-11(16)4-5-12(14)17;6-4-1-2-5(7)3-4/h4-5,9H,3,6-8H2,1-2H3,(H,13,15);1-2H,3H2
InChIKeyIFUDTNJAWVZFJS-UHFFFAOYSA-N
XLogP0.55
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide
CID 135303547
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 71244238
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid
CID 81063012
N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 90296829
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
3-(2,5-dioxopyrrol-1-yl)-N-[2-(1-ethoxypropan-2-yloxy)ethyl]propanamide
CID 171530100

Frequently Asked Questions

What is the IUPAC name of cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide?
The IUPAC name of cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide (CID 158686357) is cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide.
What is the SMILES notation for cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide?
The canonical SMILES for cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide is CCC(C)CNC(=O)CCN1C(=O)C=CC1=O.O=C1C=CC(=O)C1.
What is the InChIKey of cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide?
The InChIKey is IFUDTNJAWVZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.C5H4O2/c1-3-9(2)8-13-10(15)6-7-14-11(16)4-5-12(14)17;6-4-1-2-5(7)3-4/h4-5,9H,3,6-8H2,1-2H3,(H,13,15);1-2H,3H2.
What are the key properties of cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide?
cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide has a molecular weight of 334.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide is sourced from PubChem (CID 158686357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).