0KJ
Summary
| Name: | [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| Formula: | C28 H36 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 588.739 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | [(2S)-5-oxidanylidenepyrrolidin-2-yl]methyl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(CC1)COC(=O)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3 |
| InChI | InChI | 1.03 | InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | CNYNOTFCYHOHBF-DFFQVNEFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4 |
