| CAS Number | 649748-23-2 |
| Catalog Number | AG00EM0Q(AGN-PC-0TEPE5) |
| Chemical Name | PPACKII (trifluoroacetate salt) |
| IUPAC Name | (2R)-2-amino-N-[(2S)-1-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C25H33ClN6O3.2C2HF3O2/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17;2*3-2(4,5)1(6)7/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30);2*(H,6,7)/t19-,20+,21+;;/m1../s1 |
| InChI Key | JVMDQRDDGVKUMG-WOSURGFKSA-N |
| MDL Number | MFCD03788124 |
| Molecular Formula | C29H35ClF6N6O7 |
| Molecular Weight | 729.0676 |
| SMILES | O=C([C@@H](CC1=CC=CC=C1)N)N[C@@H](CC2=CC=CC=C2)C(N[C@H](C(CCl)=O)CCCNC(N)=N)=O.FC(F)(C(O)=O)F.FC(F)(C(O)=O)F |
| Synonyms | 649748-23-2,
PPACKII (trifluoroacetate salt),
MFCD03788124,
H-D-Phe-Phe-Arg-chloromethylketone trifluoroacetate,
JVMDQRDDGVKUMG-WOSURGFKSA-N,
|
| Complexity | 787 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 728.216g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 729.074g/mol |
| Monoisotopic Mass | 728.216g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 240A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number