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N-Mal-N-bis (PEG2-NHS ester)

CAT: 0804-HY-140571-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140571-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
N-Mal-N-bis (PEG2-NHS ester) is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2182601-73-4
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/n-mal-n-bis-peg2-nhs-ester.html
Purity
98.86
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(ON1C(CCC1=O)=O)CCOCCOCCN(C(CCN2C(C=CC2=O)=O)=O)CCOCCOCCC(ON3C(CCC3=O)=O)=O
Molecular Formula
C29H38N4O15
Molecular Weight
682.63
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 (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Alkyl/ether Linkers; PEG Linkers

Chemical Information

N-Mal-N-bis(PEG2-NHS ester)
CAS Number2182601-73-4
PubChem CID129627651
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]propanoate
Molecular FormulaC29H38N4O15
Molecular Weight682.6
XLogP-3.8
Topological Polar Surface Area222
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Heavy Atom Count48
Formal Charge0
Complexity1150
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)ON2C(=O)CCC2=O)C(=O)CCN3C(=O)C=CC3=O
InChI
InChI=1S/C29H38N4O15/c34-21(7-10-31-22(35)1-2-23(31)36)30(11-15-45-19-17-43-13-8-28(41)47-32-24(37)3-4-25(32)38)12-16-46-20-18-44-14-9-29(42)48-33-26(39)5-6-27(33)40/h1-2H,3-20H2
InChIKey
JIFSJZLGALHIEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Mal-N-bis(PEG2-NHS ester)
CAS: 2182601-73-4
CID: 129627651
Formula: C29H38N4O15
MW: 682.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.6
XLogP3-3.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Exact Mass682.23336652
Monoisotopic Mass682.23336652
Topological Polar Surface Area222 Ų
Heavy Atom Count48
Formal Charge0
Complexity1150
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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