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Mal-NH-PEG12-CH2CH2COOPFP ester

CAT: 0804-HY-130864Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-130864Size:1 Each
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Description
Mal-NH-PEG12-CH2CH2COOPFP ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2136296-33-6
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-nh-peg12-ch2ch2coopfp-ester.html
Solubility
10 mM in DMSO
Smiles
O=C(CCN1C(C=CC1=O)=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(OC2=C(F)C(F)=C(F)C(F)=C2F)=O
Molecular Formula
C40H59F5N2O17
Molecular Weight
934.89
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
PEG Linkers

Chemical Information

Mal-NH-PEG12-CH2CH2COOPFP ester
CAS Number2136296-33-6
PubChem CID117668758
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[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]propanoate
Molecular FormulaC40H59F5N2O17
Molecular Weight934.9
XLogP-1.2
Topological Polar Surface Area204
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count22
Rotatable Bond Count44
Heavy Atom Count64
Formal Charge0
Complexity1230
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C40H59F5N2O17/c41-35-36(42)38(44)40(39(45)37(35)43)64-34(51)4-7-52-9-11-54-13-15-56-17-19-58-21-23-60-25-27-62-29-30-63-28-26-61-24-22-59-20-18-57-16-14-55-12-10-53-8-5-46-31(48)3-6-47-32(49)1-2-33(47)50/h1-2H,3-30H2,(H,46,48)
InChIKey
WSAJQONVXDZRRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mal-NH-PEG12-CH2CH2COOPFP ester
CAS: 2136296-33-6
CID: 117668758
Formula: C40H59F5N2O17
MW: 934.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight934.9
XLogP3-1.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count22
Rotatable Bond Count44
Exact Mass934.37338923
Monoisotopic Mass934.37338923
Topological Polar Surface Area204 Ų
Heavy Atom Count64
Formal Charge0
Complexity1230
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

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T18257-01Mal-NH-PEG2-CH2CH2COOPFP ester
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