632
Summary
| Name: | 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE |
| Formula: | C23 H28 N8 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 528.65 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3 |
| SMILES | CACTVS | 3.341 | CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | NSVPIISNZVMCCY-INIZCTEOSA-N |
