| CAS Number | 1799506-06-1 |
| Catalog Number | AG01EO8Y(AGN-PC-3H46A7) |
| Chemical Name | HaloPROTAC 2 |
| IUPAC Name | N-[2-[[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C38H59ClN4O9S/c1-28-34(53-27-40-28)30-11-9-29(10-12-30)24-43-25-31(44)23-32(43)36(46)42-37(47)35(38(2,3)4)41-33(45)26-52-22-21-51-20-19-50-18-17-49-16-15-48-14-8-6-5-7-13-39/h9-12,27,31-32,35,44H,5-8,13-26H2,1-4H3,(H,41,45)(H,42,46,47) |
| InChI Key | XWSLAICADDJNNG-UHFFFAOYSA-N |
| MDL Number | MFCD31692393 |
| Molecular Formula | C38H59ClN4O9S |
| Molecular Weight | 783.4145 |
| SMILES | C(C)(C)(C)[C@@H](C(=O)NC(=O)[C@H]1N(C[C@@H](C1)O)CC1=CC=C(C=C1)C1=C(N=CS1)C)NC(COCCOCCOCCOCCOCCCCCCCl)=O |
| Synonyms | HaloPROTAC 1,
1799506-06-1,
|
| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 782.369g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 783.419g/mol |
| Monoisotopic Mass | 782.369g/mol |
| Rotatable Bond Count | 27 |
| Topological Polar Surface Area | 186A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number