A1CHF
Summary
| Name: | (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-10,10-difluoro-N-{(1E,2R)-1-imino-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-4-azatricyclo[5.2.1.0~2,6~]decane-3-carboxamide (non-preferred name) |
| Formula: | C25 H32 F5 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 561.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-10,10-difluoro-N-{(1Z,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-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~{R},3~{S},6~{S},7~{S})-~{N}-[(2~{R})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-10,10-bis(fluoranyl)-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)N1CC2C(C1C(=O)NC(C=N)CC1CCNC1=O)C1C=CC2C1(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H32F5N5O4/c1-23(2,3)18(34-22(39)25(28,29)30)21(38)35-10-13-14-4-5-15(24(14,26)27)16(13)17(35)20(37)33-12(9-31)8-11-6-7-32-19(11)36/h4-5,9,11-18,31H,6-8,10H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/b31-9-/t11-,12+,13+,14-,15+,16+,17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | BVAKDPSOHPXNPO-MPZOXFIESA-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]3C=C[C@@H]2C3(F)F)[C@H]1C(=O)N[C@H](C[C@@H]4CCNC4=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]3C=C[CH]2C3(F)F)[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N |
| 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](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)[C@@H]4C=C[C@H]3C4(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(C(=O)N1CC2C3C=CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C3(F)F)NC(=O)C(F)(F)F |
