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Mal-N-bis (PEG4-C2-acid)

CAT: 0804-HY-140530Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140530Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mal-N-bis (PEG4-C2-acid) is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2100306-52-1
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-n-bis-peg4-c2-acid.html
Purity
98.0
Solubility
10 mM in DMSO
Smiles
O=C(O)CCOCCOCCOCCOCCN(C(CCN1C(C=CC1=O)=O)=O)CCOCCOCCOCCOCCC(O)=O
Molecular Formula
C29H48N2O15
Molecular Weight
664.70
Precautions
H302, H315, H319, H335
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

N-Mal-N-bis(PEG4-acid)
CAS Number2100306-52-1
PubChem CID129009592
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC29H48N2O15
Molecular Weight664.7
XLogP-3.3
Topological Polar Surface Area206
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Heavy Atom Count46
Formal Charge0
Complexity842
SMILES
C1=CC(=O)N(C1=O)CCC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C29H48N2O15/c32-25(3-6-31-26(33)1-2-27(31)34)30(7-11-41-15-19-45-23-21-43-17-13-39-9-4-28(35)36)8-12-42-16-20-46-24-22-44-18-14-40-10-5-29(37)38/h1-2H,3-24H2,(H,35,36)(H,37,38)
InChIKey
FBUVDGNGWRGLFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Mal-N-bis(PEG4-acid)
CAS: 2100306-52-1
CID: 129009592
Formula: C29H48N2O15
MW: 664.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.7
XLogP3-3.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Exact Mass664.30546883
Monoisotopic Mass664.30546883
Topological Polar Surface Area206 Ų
Heavy Atom Count46
Formal Charge0
Complexity842
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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