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Chemical structure of DBCO-NHS ester 3

GC66815

DBCO-NHS ester 3

Also known as (2,5-dioxopyrrolidin-1-yl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate

DBCO-NHS ester 3 (Compound 12) is a cleavable linker that is used for making antibody-drug conjugate (ADC)· DBCO-NHS ester 3 is a derivative of Dibenzylcyclooctyne (DBCO) obtained by activation of N-hydroxysuccinimide by the carboxylic acid moiety of both methyl-oxanorbornadiene (MeOND) and dibenzoazacyclooctyne (DIBAC)

ChemicalCAS1393350-27-0MW416.43FormulaC24H20N2O5
CAS number
1393350-27-0
Molecular weight
416.43
Formula
C24H20N2O5
InChIKey
CFQHVJJWCDJMLI-UHFFFAOYSA-N
Catalogue number
GC66815
Brand
GLPBIO
Computed properties PubChem CID 139600274 · XLogP 2.1 · TPSA 84 Ų · H-bond donors 0
XLogP
2.1
TPSA
84 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
31

SMILES C1CC(=O)N(C1=O)OC(=O)CCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42

Computed descriptors from PubChem (CID 139600274), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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