| CAS Number | 2070009-46-8 |
| Catalog Number | AG01EO0J(AGN-PC-3H4654) |
| Chemical Name | Tos-Gly-Pro-Arg-ANBA-IPA (acetate) |
| IUPAC Name | acetic acid;N-[5-(diaminomethylideneamino)-1-[4-nitro-3-(propan-2-ylcarbamoyl)anilino]-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C30H41N9O8S.C2H4O2/c1-18(2)35-27(41)22-16-20(10-13-24(22)39(44)45)36-28(42)23(6-4-14-33-30(31)32)37-29(43)25-7-5-15-38(25)26(40)17-34-48(46,47)21-11-8-19(3)9-12-21;1-2(3)4/h8-13,16,18,23,25,34H,4-7,14-15,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H4,31,32,33);1H3,(H,3,4) |
| InChI Key | RUKOLHFVDDAWSG-UHFFFAOYSA-N |
| MDL Number | MFCD29472231 |
| Molecular Formula | C32H45N9O10S |
| Molecular Weight | 747.819 |
| SMILES | CC(O)=O.C1C([N+]([O-])=O)=C(C(=O)NC(C)C)C=C(NC([C@H](CCCNC(N)=N)NC([C@@H]2CCCN2C(CNS(C2=CC=C(C)C=C2)(=O)=O)=O)=O)=O)C=1 |
| Synonyms | Tos-Gly-Pro-Arg-ANBA-IPA acetate,
2070009-46-8,
|
| Complexity | 1320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 747.301g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 52 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 747.825g/mol |
| Monoisotopic Mass | 747.301g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 310A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number