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PC DBCO-PEG4-NHS ester

CAT: 0013-GTR19222320-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222320-02Size:500 mg
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Description
PC DBCO-PEG4-NHS ester is a heterobifunctional linker for constructing PROTAC molecules, enabling targeted protein degradation via the ubiquitin-proteasome system. It is widely used in both in vitro and in vivo research for developing novel therapeutics in oncology and disease biology.
CAS Number
2055025-02-8
Field of Research
Pharmacology & Drug Discovery
Smiles
COc1cc (C (C) OC (=O) ON2C (=O) CCC2=O) c (cc1OCCCC (=O) NCCOCCOCCOCCOCCC (=O) NCCC (=O) N1Cc2ccccc2C#Cc2ccccc12) N (=O) =O
Molecular Formula
C47H55N5O16
Molecular Weight
945.976
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PC DBCO-PEG4-NHS Ester
CAS Number2055025-02-8
PubChem CID123132100
IUPAC Name1-[4-[4-[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]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
Molecular FormulaC47H55N5O16
Molecular Weight946.0
XLogP2.1
Topological Polar Surface Area253
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count29
Heavy Atom Count68
Formal Charge0
Complexity1720
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)OC)OC(=O)ON5C(=O)CCC5=O
InChI
InChI=1S/C47H55N5O16/c1-33(67-47(58)68-51-45(56)15-16-46(51)57)37-30-40(61-2)41(31-39(37)52(59)60)66-21-7-12-42(53)49-20-23-63-25-27-65-29-28-64-26-24-62-22-18-43(54)48-19-17-44(55)50-32-36-10-4-3-8-34(36)13-14-35-9-5-6-11-38(35)50/h3-6,8-11,30-31,33H,7,12,15-29,32H2,1-2H3,(H,48,54)(H,49,53)
InChIKey
OWJGBQJIEISILN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PC DBCO-PEG4-NHS Ester
CAS: 2055025-02-8
CID: 123132100
Formula: C47H55N5O16
MW: 946.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight946.0
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count29
Exact Mass945.36438068
Monoisotopic Mass945.36438068
Topological Polar Surface Area253 Ų
Heavy Atom Count68
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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