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SPDP-PEG4-NHS ester

CAT: 0013-GTR19226159-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226159-01Size:100 mg
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Description
SPDP-PEG4-NHS ester is a heterobifunctional linker used to construct PROTAC molecules for targeted protein degradation research. It enables the conjugation of a target-binding ligand to an E3 ligase recruiter, facilitating the study of ubiquitin-proteasome system function in both cellular and in vivo models.
CAS Number
1334177-95-5
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (ON1C (=O) CCC1=O) CCOCCOCCOCCOCCNC (=O) CCSSC2=NC=CC=C2
Molecular Formula
C23H33N3O9S2
Molecular Weight
559.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SPDP-PEG4-NHS ester
CAS Number1334177-95-5
PubChem CID51341022
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC23H33N3O9S2
Molecular Weight559.7
XLogP-0.7
Topological Polar Surface Area193
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count22
Heavy Atom Count37
Formal Charge0
Complexity686
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCSSC2=CC=CC=N2
InChI
InChI=1S/C23H33N3O9S2/c27-19(7-18-36-37-20-3-1-2-8-25-20)24-9-11-32-13-15-34-17-16-33-14-12-31-10-6-23(30)35-26-21(28)4-5-22(26)29/h1-3,8H,4-7,9-18H2,(H,24,27)
InChIKey
QTVBGVZVUCIFAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SPDP-PEG4-NHS ester
CAS: 1334177-95-5
CID: 51341022
Formula: C23H33N3O9S2
MW: 559.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.7
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count22
Exact Mass559.16582199
Monoisotopic Mass559.16582199
Topological Polar Surface Area193 Ų
Heavy Atom Count37
Formal Charge0
Complexity686
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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