716
Summary
| Name: | 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE |
| Formula: | C22 H27 Cl N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 507.006 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[2-(3-chlorophenyl)-2-oxo-ethanoyl]amino]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[CH](CCCNC(N)=N)C(=O)c2sccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)[C@H](C(C)C)NC(=O)C(=O)c2cccc(c2)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)C(C(C)C)NC(=O)C(=O)c2cccc(c2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | NZMZDRVEUJTADA-HOTGVXAUSA-N |
