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DBCO-PEG4-NHS ester

CAT: 0931-T15073-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T15073-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1427004-19-0
Target
PROTAC Linker
Related Pathways
PROTAC
Purity
≥98%
Bioactivity
DBCO-PEG4-NHS ester is a PEG-based PROTAC linker utilized in PROTAC synthesis[1].
Smiles
O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc12)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
Molecular Formula
C34H39N3O10
Molecular Weight
649.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DBCO-PEG4-NHS ester
CAS Number1427004-19-0
PubChem CID77078155
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC34H39N3O10
Molecular Weight649.7
XLogP0.4
Topological Polar Surface Area150
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count20
Heavy Atom Count47
Formal Charge0
Complexity1120
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C34H39N3O10/c38-30(11-12-31(39)36-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)36)35-16-18-44-20-22-46-24-23-45-21-19-43-17-15-34(42)47-37-32(40)13-14-33(37)41/h1-8H,11-25H2,(H,35,38)
InChIKey
RRCXYKNJTKJNTD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG4-NHS ester
CAS: 1427004-19-0
CID: 77078155
Formula: C34H39N3O10
MW: 649.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.7
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count20
Exact Mass649.26354445
Monoisotopic Mass649.26354445
Topological Polar Surface Area150 Ų
Heavy Atom Count47
Formal Charge0
Complexity1120
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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