| CAS Number | 1835705-59-3 |
| Catalog Number | AG01EO9V(AGN-PC-3H46B2) |
| Chemical Name | E3 ligase Ligand-Linker Conjugates 9 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C40H63ClN4O10S/c1-30-36(56-29-43-30)32-11-9-31(10-12-32)26-42-38(48)34-25-33(46)27-45(34)39(49)37(40(2,3)4)44-35(47)28-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-50-14-8-6-5-7-13-41/h9-12,29,33-34,37,46H,5-8,13-28H2,1-4H3,(H,42,48)(H,44,47)/t33-,34+,37-/m1/s1 |
| InChI Key | XIGXWMDJELQVSW-WYMKREKISA-N |
| MDL Number | MFCD31560479 |
| Molecular Formula | C40H63ClN4O10S |
| Molecular Weight | 827.4670 |
| SMILES | N1(C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCCCCCCCl)C[C@H](O)C[C@H]1C(NCC1=CC=C(C2SC=NC=2C)C=C1)=O |
| Synonyms | E3 ligase Ligand-Linker Conjugates 9,
SCHEMBL18788336,
CS-7749,
1835705-59-3,
HY-103606,
|
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 826.395g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 56 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 827.472g/mol |
| Monoisotopic Mass | 826.395g/mol |
| Rotatable Bond Count | 30 |
| Topological Polar Surface Area | 195A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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