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DBCO-PEG5-DBCO

CAT: 0013-GTR19215653-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19215653-01Size:500 mg
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Description
DBCO-PEG5-DBCO is a bifunctional PEG linker used to construct PROTAC molecules for targeted protein degradation. It connects an E3 ligase ligand to a protein-of-interest ligand, enabling the study of protein function in both cellular and animal models through the ubiquitin-proteasome system.
CAS Number
2363130-04-3
Field of Research
Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
Smiles
C (CCNC (CCOCCOCCOCCOCCOCCC (NCCC (=O) N1C=2C (C#CC=3C (C1) =CC=CC3) =CC=CC2) =O) =O) (=O) N4C=5C (C#CC=6C (C4) =CC=CC6) =CC=CC5
Molecular Formula
C50H54N4O9
Molecular Weight
854.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dbco-peg5-dbco
CAS Number2363130-04-3
PubChem CID86580456
IUPAC NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Molecular FormulaC50H54N4O9
Molecular Weight855.0
XLogP3.1
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count24
Heavy Atom Count63
Formal Charge0
Complexity1470
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C50H54N4O9/c55-47(51-25-21-49(57)53-37-43-13-3-1-9-39(43)17-19-41-11-5-7-15-45(41)53)23-27-59-29-31-61-33-35-63-36-34-62-32-30-60-28-24-48(56)52-26-22-50(58)54-38-44-14-4-2-10-40(44)18-20-42-12-6-8-16-46(42)54/h1-16H,21-38H2,(H,51,55)(H,52,56)
InChIKey
SKXBZFNMPUFHFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg5-dbco
CAS: 2363130-04-3
CID: 86580456
Formula: C50H54N4O9
MW: 855.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight855.0
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count24
Exact Mass854.38907931
Monoisotopic Mass854.38907931
Topological Polar Surface Area145 Ų
Heavy Atom Count63
Formal Charge0
Complexity1470
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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