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Mal-amido-PEG24-TFP ester

CAT: 0804-HY-140981Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-140981Size:1 Each
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Description
Mal-amido-PEG24-TFP ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2384191-62-0
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mal-amido-peg24-tfp-ester.html
Solubility
10 mM in DMSO
Smiles
O=C(CCN1C(C=CC1=O)=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(OC2=C(F)C(F)=CC(F)=C2F)=O
Molecular Formula
C64H108F4N2O29
Molecular Weight
1445.53
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Alkyl/ether Linkers; PEG Linkers

Chemical Information

Mal-amido-PEG24-TFP ester
CAS Number2384191-62-0
PubChem CID91757743
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC64H108F4N2O29
Molecular Weight1445.5
XLogP-3
Topological Polar Surface Area314
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count33
Rotatable Bond Count80
Heavy Atom Count99
Formal Charge0
Complexity1820
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC2=C(C(=CC(=C2F)F)F)F
InChI
InChI=1S/C64H108F4N2O29/c65-56-55-57(66)63(68)64(62(56)67)99-61(74)4-7-75-9-11-77-13-15-79-17-19-81-21-23-83-25-27-85-29-31-87-33-35-89-37-39-91-41-43-93-45-47-95-49-51-97-53-54-98-52-50-96-48-46-94-44-42-92-40-38-90-36-34-88-32-30-86-28-26-84-24-22-82-20-18-80-16-14-78-12-10-76-8-5-69-58(71)3-6-70-59(72)1-2-60(70)73/h1-2,55H,3-54H2,(H,69,71)
InChIKey
ROVWSNWDFQZUAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mal-amido-PEG24-TFP ester
CAS: 2384191-62-0
CID: 91757743
Formula: C64H108F4N2O29
MW: 1445.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1445.5
XLogP3-3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count33
Rotatable Bond Count80
Exact Mass1444.6973881
Monoisotopic Mass1444.6973881
Topological Polar Surface Area314 Ų
Heavy Atom Count99
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes