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Thalidomide-O-PEG2-NHS ester

CAT: 0804-HY-W800685-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W800685-01Size:50 mg
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Description
Thalidomide-O-PEG2-NHS ester, is synthesized compound that incorporatess the Thalidomide based cereblon ligand and the PEG linker used in PROTAC technology.
CAS Number
2639395-34-7
UNSPSC
12352005
Hazard Statement
H315, H319
Target
E3 Ligase Ligand-Linker Conjugates
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
O=C(CCOCCOCCOC1=CC=CC(C(N2C3C(NC(CC3)=O)=O)=O)=C1C2=O)ON4C(CCC4=O)=O
Molecular Formula
C24H25N3O11
Molecular Weight
531.47
Precautions
H315, H319
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2,5-Dioxopyrrolidin-1-yl 3-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)propanoate
CAS Number2639395-34-7
PubChem CID155887606
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoate
Molecular FormulaC24H25N3O11
Molecular Weight531.5
XLogP-1.3
Topological Polar Surface Area175
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity983
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCCOCCOCCC(=O)ON4C(=O)CCC4=O
InChI
InChI=1S/C24H25N3O11/c28-17-5-4-15(22(32)25-17)26-23(33)14-2-1-3-16(21(14)24(26)34)37-13-12-36-11-10-35-9-8-20(31)38-27-18(29)6-7-19(27)30/h1-3,15H,4-13H2,(H,25,28,32)
InChIKey
PJBAJOQKKDCTDR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dioxopyrrolidin-1-yl 3-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)propanoate
CAS: 2639395-34-7
CID: 155887606
Formula: C24H25N3O11
MW: 531.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight531.5
XLogP3-1.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass531.14890862
Monoisotopic Mass531.14890862
Topological Polar Surface Area175 Ų
Heavy Atom Count38
Formal Charge0
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes