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DBCO-NHCO-PEG4-NHS ester | CAS 2100306-58-7
| Catalog Number | R01-0424 |
| Category | Cycloalkyne Dyes (DBCO) |
| Molecular Formula | C34H39N3O10 |
| Molecular Weight | 649.69 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Product Introduction
DBCO-NHCO-PEG4-NHS ester is a click-ready ADC linker for copper-free strain-promoted azide-alkyne cycloaddition (SPAAC). Featuring NHS ester reactivity and a hydrophilic PEG spacer, it's ideal for site-specific, bioorthogonal conjugation in antibody-drug conjugate construction.
Chemical Information
Product Specification
Computed Properties
Patents
| Synonyms | DBCO-NHCO-PEG4-NHS; (2,5-dioxopyrrolidin-1-yl) 3-[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]propanoate; 2,5-dioxopyrrolidin-1-yl 1-[(3-{2-azatricyclo[10.4.0.0,hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]-3,6,9,12-tetraoxapentadecan-15-oate; 4,7,10,13-Tetraoxa-17-azaeicosanoic acid, 20-(11,12-didehydrodibenz[b,f]azocin-5(6H)-yl)-16,20-dioxo-, 2,5-dioxo-1-pyrrolidinyl ester |
| Purity | ≥95% |
| Shelf Life | 0-4°C for short term (days to weeks), or -20°C for long term (months). |
| IUPAC Name | |
| Canonical SMILES | C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42 |
| InChI | InChI=1S/C34H39N3O10/c38-30(35-16-13-31(39)36-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)36)14-17-43-19-21-45-23-24-46-22-20-44-18-15-34(42)47-37-32(40)11-12-33(37)41/h1-8H,11-25H2,(H,35,38) |
| InChIKey | ZVWIDTHUTOSOEZ-UHFFFAOYSA-N |
| Solubility | 10 mm in DMSO |
| Appearance | Solid |
| Storage | Store at -20 °C, keep in dry and avoid sunlight. |
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 20 |
| Exact Mass | 649.26354445 g/mol |
| Monoisotopic Mass | 649.26354445 g/mol |
| Topological Polar Surface Area | 150Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 1120 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
| Publication Number | Title | Priority Date |
|---|---|---|
| WO-2020196474-A1 | Antibody-pyrrolobenzodiazepine derivative conjugate | 2019-03-25 |
| WO-2019065964-A1 | ANTIBODY-DERIVED CONJUGATE OF PYRROLOBENZODIAZEPINE | 2017-09-29 |
| EP-3690038-A1 | Antibody-pyrrolobenzodiazepine derivative conjugate | 2017-09-29 |
| US-2022218830-A1 | Pyrrolobenzodiazepine dimer prodrug and ligand-linker conjugate compound of the same | 2017-03-29 |
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