| CAS Number | 1949837-12-0 |
| Catalog Number | AG01EO5O(AGN-PC-0WNHEH) |
| Chemical Name | ARV-771 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[[2-[3-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C49H60ClN9O7S2/c1-27-30(4)68-48-41(27)42(33-14-16-35(50)17-15-33)54-37(45-57-56-31(5)59(45)48)23-39(61)51-18-21-65-19-9-20-66-25-40(62)55-44(49(6,7)8)47(64)58-24-36(60)22-38(58)46(63)53-28(2)32-10-12-34(13-11-32)43-29(3)52-26-67-43/h10-17,26,28,36-38,44,60H,9,18-25H2,1-8H3,(H,51,61)(H,53,63)(H,55,62)/t28-,36+,37-,38-,44+/m0/s1 |
| InChI Key | PQOGZKGXGLHDGS-QQRWPDCKSA-N |
| MDL Number | MFCD30738017 |
| Molecular Formula | C49H60ClN9O7S2 |
| Molecular Weight | 986.6398 |
| SMILES | CC(C(C(C1=CC=C(Cl)C=C1)=N[C@@H](CC(NCCOCCCOCC(N[C@@H](C(C)(C)C)C(N(C[C@H](O)C2)[C@@H]2C(N[C@H](C3=CC=C(C(SC=N4)=C4C)C=C3)C)=O)=O)=O)=O)C5=NN=C(C)N65)=C6S7)=C7C |
| Synonyms | ARV-771,
1949837-12-0,
SCHEMBL18551355,
ZINC616573431,
CS-6389,
HY-100972,
|
| Complexity | 1750 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 985.375g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 68 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 986.645g/mol |
| Monoisotopic Mass | 985.375g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 259A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.9 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number