A1CG8
Summary
| Name: | (1R,2S,5S)-N-[(1S,2Z)-2-imino-1-(5-methoxypyridin-3-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C24 H32 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 511.537 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2S,5S)-N-[(1S,2Z)-2-imino-1-(5-methoxypyridin-3-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(5-methoxypyridin-3-yl)ethyl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C)C2C(C(=O)NC(C=N)c3cc(OC)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H32F3N5O4/c1-22(2,3)18(31-21(35)24(25,26)27)20(34)32-11-14-16(23(14,4)5)17(32)19(33)30-15(8-28)12-7-13(36-6)10-29-9-12/h7-10,14-18,28H,11H2,1-6H3,(H,30,33)(H,31,35)/b28-8-/t14-,15+,16-,17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | ATTSVIKVVHABCD-VCLVVCANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cncc(c1)[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C=N |
| SMILES | CACTVS | 3.385 | COc1cncc(c1)[CH](NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\[C@H](c1cc(cnc1)OC)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F |
| 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(C=N)c3cc(cnc3)OC)C |
