| CAS Number | 2070009-26-4 |
| Catalog Number | AG01EO0H(AGN-PC-3H4651) |
| Chemical Name | pGlu-Pro-Arg-MNA (monoacetate) |
| IUPAC Name | acetic acid;(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(2-methoxy-4-nitroanilino)-1-oxopentan-2-yl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C23H32N8O7.C2H4O2/c1-38-18-12-13(31(36)37)6-7-14(18)28-20(33)15(4-2-10-26-23(24)25)29-21(34)17-5-3-11-30(17)22(35)16-8-9-19(32)27-16;1-2(3)4/h6-7,12,15-17H,2-5,8-11H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H4,24,25,26);1H3,(H,3,4)/t15-,16-,17-;/m0./s1 |
| InChI Key | NPFQYEIMISHQDL-FRKSIBALSA-N |
| MDL Number | MFCD29472232 |
| Molecular Formula | C25H36N8O9 |
| Molecular Weight | 592.6015 |
| SMILES | CC(O)=O.C1(=O)N[C@H](C(N2CCC[C@H]2C(N[C@@H](CCCNC(=N)N)C(=O)NC2C(OC)=CC([N+]([O-])=O)=CC=2)=O)=O)CC1 |
| Synonyms | pGlu-Pro-Arg-MNA (monoacetate),
pGlu-Pro-Arg-MNA monoacetate,
HY-P0022A,
2070009-26-4,
AKOS032944922,
CS-4605,
|
| Complexity | 966 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 592.261g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 592.61g/mol |
| Monoisotopic Mass | 592.261g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 264A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number