(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene

C19H29N3O11 — CID 161103587

IUPAC(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene
SMILESC=C.C=C.CONC(=O)OCC(COC(=O)NOC)OCCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C15H21N3O11.2C2H4/c1-24-16-14(22)27-8-10(9-28-15(23)17-25-2)26-7-3-4-13(21)29-18-11(19)5-6-12(18)20;2*1-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,22)(H,17,23);2*1-2H2
InChIKeyUITHZRIDOIUEMS-UHFFFAOYSA-N
MW475.45 g/mol
LogP0.71
Rot. Bonds12

About (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene

(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene (PubChem CID 161103587) has the molecular formula C19H29N3O11 and a molecular weight of 475.45 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene
PubChem CID161103587
Molecular FormulaC19H29N3O11
Molecular Weight475.45 g/mol
Exact Mass475.18
IUPAC Name(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene
SMILESC=C.C=C.CONC(=O)OCC(COC(=O)NOC)OCCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C15H21N3O11.2C2H4/c1-24-16-14(22)27-8-10(9-28-15(23)17-25-2)26-7-3-4-13(21)29-18-11(19)5-6-12(18)20;2*1-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,22)(H,17,23);2*1-2H2
InChIKeyUITHZRIDOIUEMS-UHFFFAOYSA-N
XLogP0.71
TPSA168.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
[2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate
CID 58242283
[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate
CID 90090722
[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 59992628
[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
CID 166482014
methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate
CID 91079250
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)
CID 160580990
[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate
CID 161281078
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]carbonyloxymethoxy]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxymethoxy]propoxy]propoxy]methyl] pentanedioate
CID 87280927

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene (CID 161103587) is (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene is C=C.C=C.CONC(=O)OCC(COC(=O)NOC)OCCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene?
The InChIKey is UITHZRIDOIUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O11.2C2H4/c1-24-16-14(22)27-8-10(9-28-15(23)17-25-2)26-7-3-4-13(21)29-18-11(19)5-6-12(18)20;2*1-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,22)(H,17,23);2*1-2H2.
What are the key properties of (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene?
(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene has a molecular weight of 475.45 g/mol, XLogP of 0.71, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene is sourced from PubChem (CID 161103587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).