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N-Mal-N-bis (PEG4-NHS ester)

CAT: 0931-T16234-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T16234-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2112738-60-8
Target
Others, PROTAC Linker
Related Pathways
PROTAC, Others
Bioactivity
N-Mal-N-bis (PEG4-NHS ester) is a polyethylene glycol (PEG) -based bifunctional linker used for synthesizing Proteolysis Targeting Chimeras (PROTACs) [1].
Smiles
C(CC(N(CCOCCOCCOCCOCCC(ON1C(=O)CCC1=O)=O)CCOCCOCCOCCOCCC(ON2C(=O)CCC2=O)=O)=O)N3C(=O)C=CC3=O
Molecular Formula
C37H54N4O19
Molecular Weight
858.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Mal-N-bis(PEG4-NHS ester)
CAS Number2112738-60-8
PubChem CID129012727
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC37H54N4O19
Molecular Weight858.8
XLogP-4.4
Topological Polar Surface Area259
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count37
Heavy Atom Count60
Formal Charge0
Complexity1350
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(=O)CCN3C(=O)C=CC3=O
InChI
InChI=1S/C37H54N4O19/c42-29(7-10-39-30(43)1-2-31(39)44)38(11-15-53-19-23-57-27-25-55-21-17-51-13-8-36(49)59-40-32(45)3-4-33(40)46)12-16-54-20-24-58-28-26-56-22-18-52-14-9-37(50)60-41-34(47)5-6-35(41)48/h1-2H,3-28H2
InChIKey
OMOYDOIENLEOQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Mal-N-bis(PEG4-NHS ester)
CAS: 2112738-60-8
CID: 129012727
Formula: C37H54N4O19
MW: 858.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight858.8
XLogP3-4.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count37
Exact Mass858.33822551
Monoisotopic Mass858.33822551
Topological Polar Surface Area259 Ų
Heavy Atom Count60
Formal Charge0
Complexity1350
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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