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Tetrazine-Ph-PEG5-NHS ester

CAT: 0804-HY-130551-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130551-01Size:5 mg
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Description
Tetrazine-Ph-PEG5-NHS ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Tetrazine-Ph-PEG5-NHS ester is a click chemistry reagent, it contains a Tetrazine group that can undergo an inverse electron demand Diels-Alder reaction (iEDDA) with molecules containing TCO groups.
CAS Number
1682653-80-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
PROTAC Linkers
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
99.29
Solubility
10 mM in DMSO
Smiles
O=C(ON1C(CCC1=O)=O)CCOCCOCCOCCOCCOCCC(NCC2=CC=C(C3=NN=CN=N3)C=C2)=O
Molecular Formula
C27H36N6O10
Molecular Weight
604.61
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
Alkyl/ether Linkers; PEG Linkers

Chemical Information

Tetrazine-PEG5-NHS ester
CAS Number1682653-80-0
PubChem CID91757779
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC27H36N6O10
Molecular Weight604.6
XLogP-2.5
Topological Polar Surface Area190
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Heavy Atom Count43
Formal Charge0
Complexity823
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC2=CC=C(C=C2)C3=NN=CN=N3
InChI
InChI=1S/C27H36N6O10/c34-23(28-19-21-1-3-22(4-2-21)27-31-29-20-30-32-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-26(37)43-33-24(35)5-6-25(33)36/h1-4,20H,5-19H2,(H,28,34)
InChIKey
DUPHIQYIPUTDJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrazine-PEG5-NHS ester
CAS: 1682653-80-0
CID: 91757779
Formula: C27H36N6O10
MW: 604.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.6
XLogP3-2.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Exact Mass604.24929137
Monoisotopic Mass604.24929137
Topological Polar Surface Area190 Ų
Heavy Atom Count43
Formal Charge0
Complexity823
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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