(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate

C19H32N2O7 — CID 88558794

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h6-13H2,1-5H3,(H,20,22)
InChIKeyNKKAGMJKURSIAJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.49
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate (PubChem CID 88558794) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
PubChem CID88558794
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h6-13H2,1-5H3,(H,20,22)
InChIKeyNKKAGMJKURSIAJ-UHFFFAOYSA-N
XLogP1.49
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-3-ethyl-3-methylpentanoate
CID 143485621
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
CID 177178039
(2,5-dioxopyrrolidin-1-yl) 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyacetate
CID 88903484
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 171849267
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
CID 134221525
4-[4-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3,6-dioxohexan-2-yl]oxy-2-methylbutan-2-yl]oxy-4-oxobutanoate
CID 142859189
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropanoate
CID 177234164
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
CID 143320996
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
CID 154935137

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate (CID 88558794) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate is COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The InChIKey is NKKAGMJKURSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h6-13H2,1-5H3,(H,20,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate is sourced from PubChem (CID 88558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).