(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C20H29N3O10 — CID 129055872

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)CCC(O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29N3O10/c1-20(2,3)31-19(30)21-12(4-10-17(28)32-22-13(24)6-7-14(22)25)5-11-18(29)33-23-15(26)8-9-16(23)27/h12,17,28H,4-11H2,1-3H3,(H,21,30)
InChIKeyGPXZVIJRGPOFEA-UHFFFAOYSA-N
MW471.46 g/mol
LogP0.45
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 129055872) has the molecular formula C20H29N3O10 and a molecular weight of 471.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID129055872
Molecular FormulaC20H29N3O10
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)CCC(O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29N3O10/c1-20(2,3)31-19(30)21-12(4-10-17(28)32-22-13(24)6-7-14(22)25)5-11-18(29)33-23-15(26)8-9-16(23)27/h12,17,28H,4-11H2,1-3H3,(H,21,30)
InChIKeyGPXZVIJRGPOFEA-UHFFFAOYSA-N
XLogP0.45
TPSA168.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 58193272
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
CID 59821431
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 138737673
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
(2,5-dioxopyrrolidin-1-yl) 2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 170201566
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 129055872) is (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CC(C)(C)OC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)CCC(O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is GPXZVIJRGPOFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O10/c1-20(2,3)31-19(30)21-12(4-10-17(28)32-22-13(24)6-7-14(22)25)5-11-18(29)33-23-15(26)8-9-16(23)27/h12,17,28H,4-11H2,1-3H3,(H,21,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 471.46 g/mol, XLogP of 0.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 129055872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).