R56
Summary
| Name: | 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE |
| Formula: | C19 H28 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 468.593 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3R,6R,8aS)-N-(3-carbamimidamidopropyl)-5-oxo-6-(phenylmethylsulfonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[2,3-f]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12 |
| SMILES | CACTVS | 3.341 | NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N[S](=O)(=O)Cc3ccccc3)C(=O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCCNC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1 |
| InChIKey | InChI | 1.03 | SOIIHESTBYNJRH-PMPSAXMXSA-N |
