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DBCO-PEG9-DBCO

CAT: 0013-GTR19225664-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225664-01Size:100 mg
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Description
DBCO-PEG9-DBCO is a bifunctional PEG linker used to construct PROTAC molecules for targeted protein degradation. It connects a target-binding ligand to an E3 ligase recruiter, enabling the study of protein function in both cellular and in vivo models via the ubiquitin-proteasome system.
CAS Number
2353409-50-2
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (NCCC (=O) N1C=2C=CC=CC2C#CC=3C=CC=CC3C1) CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC (=O) NCCC (=O) N4C=5C=CC=CC5C#CC=6C=CC=CC6C4
Molecular Formula
C58H70N4O13
Molecular Weight
1031.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dbco-peg9-dbco
CAS Number2353409-50-2
PubChem CID137700722
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-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Molecular FormulaC58H70N4O13
Molecular Weight1031.2
XLogP2.6
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Heavy Atom Count75
Formal Charge0
Complexity1670
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C58H70N4O13/c63-55(59-25-21-57(65)61-45-51-13-3-1-9-47(51)17-19-49-11-5-7-15-53(49)61)23-27-67-29-31-69-33-35-71-37-39-73-41-43-75-44-42-74-40-38-72-36-34-70-32-30-68-28-24-56(64)60-26-22-58(66)62-46-52-14-4-2-10-48(52)18-20-50-12-6-8-16-54(50)62/h1-16H,21-46H2,(H,59,63)(H,60,64)
InChIKey
KEUOUDHOMOVWEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg9-dbco
CAS: 2353409-50-2
CID: 137700722
Formula: C58H70N4O13
MW: 1031.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Exact Mass1030.49393830
Monoisotopic Mass1030.49393830
Topological Polar Surface Area182 Ų
Heavy Atom Count75
Formal Charge0
Complexity1670
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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