A1CHJ
Summary
| Name: | (1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name) |
| Formula: | C25 H31 F6 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 579.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S},3~{S},6~{R},7~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-4,4,4-tris(fluoranyl)-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C(=O)NC(C(=O)N1CC2C3CC(C=C3)C2C1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C25H31F6N5O4/c1-23(2,25(29,30)31)18(35-22(40)24(26,27)28)21(39)36-10-15-11-3-4-12(7-11)16(15)17(36)20(38)34-14(9-32)8-13-5-6-33-19(13)37/h3-4,9,11-18,32H,5-8,10H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b32-9-/t11-,12+,13+,14+,15-,16+,17+,18-/m1/s1 |
| InChIKey | InChI | 1.06 | ODRPHVQWTFKPEC-AVIHEAEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)([CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)C(F)(F)F)C=C4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)F)C(F)(F)F |
