YKS
Summary
| Name: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| Formula: | C28 H41 F2 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 617.702 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]-2-phenyl-ethoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H41F2N3O8S/c1-17(2)14-21(25(35)32-22(26(36)42(38,39)40)16-20-10-13-31-24(20)34)33-27(37)41-23(15-18-6-4-3-5-7-18)19-8-11-28(29,30)12-9-19/h3-7,17,19-23,26,36H,8-16H2,1-2H3,(H,31,34)(H,32,35)(H,33,37)(H,38,39,40)/t20-,21-,22-,23-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | PDAAZWNVPCMYBL-NRAAZAKSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O[C@@H](Cc2ccccc2)C3CCC(CC3)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC3)(F)F |
