| CAS Number | 2010159-45-0 |
| Catalog Number | AG01EO9E(AGN-PC-3H46AE) |
| Chemical Name | E3 ligase Ligand-Linker Conjugates 13 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[[2-[2-(2-azidoethoxy)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/C28H39N7O6S/c1-18-24(42-17-31-18)20-7-5-19(6-8-20)14-30-26(38)22-13-21(36)15-35(22)27(39)25(28(2,3)4)33-23(37)16-41-12-11-40-10-9-32-34-29/h5-8,17,21-22,25,36H,9-16H2,1-4H3,(H,30,38)(H,33,37)/t21-,22+,25-/m1/s1 |
| InChI Key | SDSUWMZOAFJCPF-OTNCWRBYSA-N |
| MDL Number | MFCD31807300 |
| Molecular Formula | C28H39N7O6S |
| Molecular Weight | 601.7176 |
| SMILES | C([C@@H](NC(COCCOCCN=[N+]=[N-])=O)[C@](C)(C)C)(=O)N1[C@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@@H](O)C1 |
| Synonyms | E3 ligase Ligand-Linker Conjugates 13,
(2S,4R)-1-((S)-2-(2-(2-(2-azidoethoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide,
SCHEMBL18090240,
CS-7735,
2010159-45-0,
HY-103599,
|
| Complexity | 952 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 601.268g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 601.723g/mol |
| Monoisotopic Mass | 601.268g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 173A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number