Obsolete: UCS
Summary
| Name: | N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(trimethyl-lambda~4~-sulfanyl)propan-2-yl]-L-leucinamide |
| Formula: | C22 H33 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 483.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(benzyloxy)carbonyl]-N-{(1R,2S)-1-hydroxy-1-[hydroxy(methylidene)oxo-lambda~6~-sulfanyl]-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(1~{R},2~{S})-1-(methylidene-oxidanyl-oxidanylidene-$l^{6}-sulfanyl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccccc1COC(NC(C(=O)NC(C(O)S(=O)(O)=C)CC2CCNC2=O)CC(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H33N3O7S/c1-14(2)11-17(25-22(29)32-13-15-7-5-4-6-8-15)20(27)24-18(21(28)33(3,30)31)12-16-9-10-23-19(16)26/h4-8,14,16-18,21,28H,3,9-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31)/t16-,17-,18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | WSISUQMDONQTEG-RYLXDESZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=C)(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=C)(=O)O)NC(=O)OCc2ccccc2 |
