| CAS Number | 189264-03-7 |
| Catalog Number | AG00ADCA(AGN-PC-0QIPL7) |
| Chemical Name | (2S,4S)-Argatroban |
| IUPAC Name | (2S,4S)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid |
| InChI | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17?,18-/m0/s1 |
| InChI Key | KXNPVXPOPUZYGB-OBHHBEAMSA-N |
| MDL Number | MFCD24386578 |
| Molecular Formula | C23H36N6O5S |
| Molecular Weight | 508.6341 |
| SMILES | C[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23 |
| Synonyms | (2S,4S)-Argatroban,
189264-03-7,
DTXSID20658446,
(2S,4S)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic Acid,
(2S,4S)-1-[N~5~-(Diaminomethylidene)-N~2~-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonyl)ornithyl]-4-methylpiperidine-2-carboxylic acid,
|
| Complexity | 887 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 508.247g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 508.638g/mol |
| Monoisotopic Mass | 508.247g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 189A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number