| CAS Number | 1835705-57-1 |
| Catalog Number | AG01EO9R(AGN-PC-3H46AO) |
| Chemical Name | E3 ligase Ligand-Linker Conjugates 10 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[[2-[2-(6-chlorohexoxy)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/C32H47ClN4O6S/c1-22-28(44-21-35-22)24-11-9-23(10-12-24)18-34-30(40)26-17-25(38)19-37(26)31(41)29(32(2,3)4)36-27(39)20-43-16-15-42-14-8-6-5-7-13-33/h9-12,21,25-26,29,38H,5-8,13-20H2,1-4H3,(H,34,40)(H,36,39)/t25-,26+,29-/m1/s1 |
| InChI Key | VVGFRQKHZOZAAG-UWPQIUOOSA-N |
| MDL Number | MFCD31560480 |
| Molecular Formula | C32H47ClN4O6S |
| Molecular Weight | 651.2568 |
| SMILES | O=C(NCC1=CC=C(C2=C(C)N=CS2)C=C1)[C@H]3N(C([C@H](C(C)(C)C)NC(COCCOCCCCCCCl)=O)=O)C[C@H](O)C3 |
| Synonyms | E3 ligase Ligand-Linker Conjugates 10,
SCHEMBL18788287,
CS-7750,
1835705-57-1,
HY-103607,
|
| Complexity | 901 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 650.29g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 651.26g/mol |
| Monoisotopic Mass | 650.29g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
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