OZB
Summary
| Name: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide |
| Formula: | C24 H34 F N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 539.686 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H34FN5O4S2/c1-22(2,3)17(29-21(34)23(25)5-6-23)20(33)30-13-24(35-8-9-36-24)11-16(30)19(32)28-15(12-26)10-14-4-7-27-18(14)31/h14-17H,4-11,13H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | RIKAUFAETQRQJH-LUKYLMHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N2CC3(C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)SCCS3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C1(F)CC1)C(=O)N2CC3(C[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C#N)SCCS3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C4(CC4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)C4(CC4)F |
