OW1
Summary
| Name: | Nirmatrelvir (reacted form) |
| Synonyms: | (1~{R},2~{S},5~{S})-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C24 H35 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 500.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S},5~{S})-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H35F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h7,12-17H,1,8-11H2,2-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | TWWPGJPLBPBRGX-FHULIHMCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C)C2(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=C)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C=C)C |
