(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane

C17H28N2O6 — CID 153371630

IUPAC(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
SMILESCC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O
InChIInChI=1S/C11H18N2O4.C4H4O2.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;5-3-1-2-4-6;1-2/h12H,2-8H2,1H3;1-4H;1-2H3/b;2-1-;
InChIKeyZSDQDTKGDWTWCG-FJOGWHKWSA-N
MW356.42 g/mol
LogP1.34
Rot. Bonds9

About (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane

(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane (PubChem CID 153371630) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane.

Molecular Properties

Compound Name(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
PubChem CID153371630
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
SMILESCC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O
InChIInChI=1S/C11H18N2O4.C4H4O2.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;5-3-1-2-4-6;1-2/h12H,2-8H2,1H3;1-4H;1-2H3/b;2-1-;
InChIKeyZSDQDTKGDWTWCG-FJOGWHKWSA-N
XLogP1.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)prop-2-enamide
CID 2762590
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate
CID 89097905
(2,5-Dioxopyrrolidin-1-yl) 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoate
CID 90047445
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-but-2-enoyl]-formylamino]hexanoate
CID 118287001
[Methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 130243168
[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 137446019
(2,5-dioxopyrrolidin-1-yl) 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 138739507
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 139457947
3-(2,7-Dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
CID 142491998
(2,5-Dioxopyrrolidin-1-yl) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate;molecular hydrogen
CID 143747921

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The IUPAC name of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane (CID 153371630) is (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane.
What is the SMILES notation for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The canonical SMILES for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane is CC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O.
What is the InChIKey of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The InChIKey is ZSDQDTKGDWTWCG-FJOGWHKWSA-N. The full InChI is InChI=1S/C11H18N2O4.C4H4O2.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;5-3-1-2-4-6;1-2/h12H,2-8H2,1H3;1-4H;1-2H3/b;2-1-;.
What are the key properties of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane has a molecular weight of 356.42 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane is sourced from PubChem (CID 153371630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).