4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate

C18H22N2O12 — CID 59821431

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)CCC(O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h17,27H,1-10H2
InChIKeyWMYVVSSDLBKEPF-UHFFFAOYSA-N
MW458.38 g/mol
LogP-1.36
Rot. Bonds12

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate (PubChem CID 59821431) has the molecular formula C18H22N2O12 and a molecular weight of 458.38 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
PubChem CID59821431
Molecular FormulaC18H22N2O12
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)CCC(O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h17,27H,1-10H2
InChIKeyWMYVVSSDLBKEPF-UHFFFAOYSA-N
XLogP-1.36
TPSA183.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 129055872
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(3-ethoxypropoxy)ethyl] butanedioate
CID 58559852
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
6-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptanoyl]oxyethyl] hexanedioate
CID 162785232
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
CID 121354388
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[5-(2-methylidene-5-oxopyrrolidin-1-yl)-4-oxopentanoyl]oxyethyl] butanedioate
CID 118359817

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate (CID 59821431) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate is O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)CCC(O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate?
The InChIKey is WMYVVSSDLBKEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h17,27H,1-10H2.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate has a molecular weight of 458.38 g/mol, XLogP of -1.36, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate is sourced from PubChem (CID 59821431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).