3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne

C15H17N3O4 — CID 144673873

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
SMILESC#CC.C#CCNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H13N3O4.C3H4/c1-2-6-13-10(17)8-14-9(16)5-7-15-11(18)3-4-12(15)19;1-3-2/h1,3-4H,5-8H2,(H,13,17)(H,14,16);1H,2H3
InChIKeySCORTDQWFYFHGA-UHFFFAOYSA-N
MW303.32 g/mol
LogP-1.19
Rot. Bonds6

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne

3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne (PubChem CID 144673873) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
PubChem CID144673873
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
SMILESC#CC.C#CCNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H13N3O4.C3H4/c1-2-6-13-10(17)8-14-9(16)5-7-15-11(18)3-4-12(15)19;1-3-2/h1,3-4H,5-8H2,(H,13,17)(H,14,16);1H,2H3
InChIKeySCORTDQWFYFHGA-UHFFFAOYSA-N
XLogP-1.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082
[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
CID 174291535
N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 122551869
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
CID 160949515
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
3-(2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide
CID 135303547
6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 177003187
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pentanamide
CID 49396489
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide
CID 172937368

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne (CID 144673873) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne is C#CC.C#CCNC(=O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne?
The InChIKey is SCORTDQWFYFHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.C3H4/c1-2-6-13-10(17)8-14-9(16)5-7-15-11(18)3-4-12(15)19;1-3-2/h1,3-4H,5-8H2,(H,13,17)(H,14,16);1H,2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne?
3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne has a molecular weight of 303.32 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 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-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne is sourced from PubChem (CID 144673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).