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DBCO-PEG1-NHS ester

CAT: 0013-GTR19225693Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225693Size:2 mg
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Description
DBCO-PEG1-NHS ester is a heterobifunctional linker used to construct PROTAC molecules for targeted protein degradation. 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 research models.
CAS Number
2228857-34-7
Field of Research
Cell Biology, Pharmacology & Drug Discovery
Smiles
O=C (CCC (=O) N1Cc2ccccc2C#Cc2ccccc12) NCCOCCC (=O) ON1C (=O) CCC1=O
Molecular Formula
C28H27N3O7
Molecular Weight
517.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DBCO-PEG1-NHS ester
CAS Number2228857-34-7
PubChem CID134159737
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]propanoate
Molecular FormulaC28H27N3O7
Molecular Weight517.5
XLogP0.8
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity967
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C28H27N3O7/c32-24(29-16-18-37-17-15-28(36)38-31-26(34)13-14-27(31)35)11-12-25(33)30-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)30/h1-8H,11-19H2,(H,29,32)
InChIKey
TYDZSBPFYBWRTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG1-NHS ester
CAS: 2228857-34-7
CID: 134159737
Formula: C28H27N3O7
MW: 517.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.5
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass517.18490021
Monoisotopic Mass517.18490021
Topological Polar Surface Area122 Ų
Heavy Atom Count38
Formal Charge0
Complexity967
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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