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DBCO-PEG5-DBCO

CAT: 0931-T17804-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17804-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2363130-04-3
Target
PROTAC Linker, Others
Related Pathways
Others, PROTAC
Bioactivity
DBCO-PEG5-DBCO is a PEG-based linker for PROTACs that joins two essential ligands, crucial for forming PROTAC molecules, enabling selective protein degradation through the ubiquitin-proteasome system within cells.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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