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DBCO-PEG9-amine

CAT: 0013-GTR19225665Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225665Size:2 mg
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Description
DBCO-PEG9-amine is a heterobifunctional linker used to construct PROTAC molecules for targeted protein degradation. Its PEG spacer enhances solubility and pharmacokinetics, facilitating both in vitro cellular studies and in vivo research applications in oncology and disease biology.
CAS Number
2353409-99-9
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN) CCC (=O) N1C=2C=CC=CC2C#CC=3C=CC=CC3C1
Molecular Formula
C39H57N3O11
Molecular Weight
743.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DBCO-PEG9-amine
CAS Number2353409-99-9
PubChem CID134827744
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
Molecular FormulaC39H57N3O11
Molecular Weight743.9
XLogP-0.2
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count32
Heavy Atom Count53
Formal Charge0
Complexity1010
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChI
InChI=1S/C39H57N3O11/c40-13-15-45-17-19-47-21-23-49-25-27-51-29-31-53-32-30-52-28-26-50-24-22-48-20-18-46-16-14-41-38(43)11-12-39(44)42-33-36-7-2-1-5-34(36)9-10-35-6-3-4-8-37(35)42/h1-8H,11-33,40H2,(H,41,43)
InChIKey
ONUWAJBCFPYIFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG9-amine
CAS: 2353409-99-9
CID: 134827744
Formula: C39H57N3O11
MW: 743.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight743.9
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count32
Exact Mass743.39930964
Monoisotopic Mass743.39930964
Topological Polar Surface Area159 Ų
Heavy Atom Count53
Formal Charge0
Complexity1010
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