| CAS Number | 70967-91-8 |
| Catalog Number | AG00FBRW(AGN-PC-0TYMPQ) |
| Chemical Name | MeOSuc-AAPM-PNA |
| IUPAC Name | methyl 4-[[1-[[1-[2-[[4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate |
| InChI | InChI=1S/C27H38N6O9S/c1-16(28-22(34)11-12-23(35)42-3)24(36)29-17(2)27(39)32-14-5-6-21(32)26(38)31-20(13-15-43-4)25(37)30-18-7-9-19(10-8-18)33(40)41/h7-10,16-17,20-21H,5-6,11-15H2,1-4H3,(H,28,34)(H,29,36)(H,30,37)(H,31,38) |
| InChI Key | LUUQUDLEABXXQL-UHFFFAOYSA-N |
| MDL Number | MFCD00077134 |
| Molecular Formula | C27H38N6O9S |
| Molecular Weight | 622.6904 |
| SMILES | CSCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C |
| Synonyms | N-Methoxysuccinyl-Ala-Ala-Pro-Met p-nitroanilide,
70967-91-8,
AC1NDEJX,
MEOSUC-AAPM-PNA,
DTXSID20404147,
N-Methoxysuccinyl-Ala-Ala-Pro-Met p-nitroanilide, >95% (HPLC),
methyl 3-[(1-{[1-(2-{[3-(methylsulfanyl)-1-[(4-nitrophenyl)carbamoyl]propyl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoate,
methyl 4-[[1-[[1-[2-[[4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate,
CID4549509,
CID 4549509,
|
| Complexity | 1030 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 622.242g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 622.694g/mol |
| Monoisotopic Mass | 622.242g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 234A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number