(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane

C17H26N2O6 — CID 155696534

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane
SMILESCC.CN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H20N2O6.C2H6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3/b6-5-;
InChIKeySEQILZBJHPLEAC-YSMBQZINSA-N
MW354.40 g/mol
LogP1.39
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane

(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane (PubChem CID 155696534) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane
PubChem CID155696534
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane
SMILESCC.CN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H20N2O6.C2H6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3/b6-5-;
InChIKeySEQILZBJHPLEAC-YSMBQZINSA-N
XLogP1.39
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-Maleimidocaproyloxy)succinimide
CID 5091655
11-(Maleimido)undecanoic acid N-succinimidyl ester
CID 5091658
2,5-dioxopyrrolidin-1-yl 8-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)octanoate
CID 5091657
(2,5-Dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoate
CID 9949147
(2,5-Dioxopyrrolidin-1-yl) 10-(2,5-dioxopyrrol-1-yl)decanoate
CID 9976006
(2,5-Dioxopyrrolidin-1-yl) 12-(2,5-dioxopyrrol-1-yl)dodecanoate
CID 13421309
2,5-Dioxopyrrolidin-1-yl 7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoate
CID 21646446
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22603590
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58661634
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 67280080
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 78323018
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 87148374

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane (CID 155696534) is (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane is CC.CN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane?
The InChIKey is SEQILZBJHPLEAC-YSMBQZINSA-N. The full InChI is InChI=1S/C15H20N2O6.C2H6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3/b6-5-;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane?
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane has a molecular weight of 354.40 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane is sourced from PubChem (CID 155696534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).