| CAS Number | 287206-61-5 |
| Catalog Number | AG01ENNE(AGN-PC-0R4HYD) |
| Chemical Name | 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide |
| IUPAC Name | (2S)-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylamino)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanamide |
| InChI | InChI=1S/C31H45FN4O4/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1 |
| InChI Key | KSDWAJPUTRBIRR-KLJDGLGGSA-N |
| MDL Number | MFCD28133382 |
| Molecular Formula | C31H45FN4O4 |
| Molecular Weight | 556.7118 |
| SMILES | C(C1C=CC(O)=C(C(C)(C)C)C=1)[C@@H](C(=O)NCC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC)CC1C=CC(F)=CC=1 |
| Synonyms | (S)-N-(S)-((2-(3-tert-butyl-4-hydroxy-phenyl)-1-ethylcarbamoyl-ethyl)-3-methyl-2-methyl-((S)-2-methylamino-3-phenyl-propionyl)amino)butyramide hydrochloride,
MA-2029,
287206-61-5,
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,
MA-2029,
ZINC78938167,
AKOS024458425,
MA 2029,
KSDWAJPUTRBIRR-KLJDGLGGSA-N,
CID10144175,
CID 10144175,
|
| Complexity | 825 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 556.342g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.723g/mol |
| Monoisotopic Mass | 556.342g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number