A1IUN
Summary
| Name: | (1~{S},2~{S},3~{S},6~{R},7~{R})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-carboxamide |
| Formula: | C25 H34 Cl F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 542.018 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (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})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H34ClF2N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,10,12-19,29H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/b29-10+/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1 |
| InChIKey | InChI | 1.06 | FMUZFQXQNKZKNT-GFMFKEFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)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 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)Cl)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [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)NC(=O)C(F)(F)Cl)C=C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)Cl |
