| CAS Number | 2010159-47-2 |
| Catalog Number | AG01ENX4(AGN-PC-3H464B) |
| Chemical Name | (2S,4R)-1-[(2S)-2-[2-(2-{2-[2-({4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]phenyl}formamido)ethoxy]ethoxy}ethoxy)acetamido]-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide |
| IUPAC Name | 1-[2-[[2-[2-[2-[2-[[4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]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/C55H66ClN7O9S/c1-34-27-46(60-43-18-16-42(56)17-19-43)45-28-41(15-20-47(45)63(34)36(3)64)38-11-13-40(14-12-38)52(67)57-21-22-70-23-24-71-25-26-72-32-49(66)61-51(55(4,5)6)54(69)62-31-44(65)29-48(62)53(68)58-30-37-7-9-39(10-8-37)50-35(2)59-33-73-50/h7-20,28,33-34,44,46,48,51,60,65H,21-27,29-32H2,1-6H3,(H,57,67)(H,58,68)(H,61,66) |
| InChI Key | FYSWLIFIYIVHPI-UHFFFAOYSA-N |
| MDL Number | MFCD31807304 |
| Molecular Formula | C55H66ClN7O9S |
| Molecular Weight | 1036.6720 |
| SMILES | C[C@@H]1N(C(C)=O)C2=C(C=C(C3=CC=C(C(NCCOCCOCCOCC(N[C@@H](C(C)(C)C)C(N4[C@H](C(NCC5=CC=C(C6=C(C)N=CS6)C=C5)=O)C[C@@H](O)C4)=O)=O)=O)C=C3)C=C2)[C@H](NC2=CC=C(Cl)C=C2)C1 |
| Synonyms | |
| Complexity | 1790 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1035.433g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 73 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1036.683g/mol |
| Monoisotopic Mass | 1035.433g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 229A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number