1RD
Summary
| Name: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide |
| Formula: | C23 H36 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 524.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | 1,3-thiazol-5-ylmethyl N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1scnc1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | OWSUPSVMUSHQHC-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2 |
