O6U
Summary
| Name: | (2S)-2-[[(2S)-6,8-bis(fluoranyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methyl-propan-2-yl]imidazol-4-yl]pentanamide |
| Synonyms: | Nirogacestat |
| Formula: | C27 H41 F2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 489.644 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-6,8-bis(fluoranyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-~{N}-[1-[1-(2,2-dimethylpropylamino)-2-methyl-propan-2-yl]imidazol-4-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | VFCRKLWBYMDAED-REWPJTCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C |
| SMILES | CACTVS | 3.385 | CCC[CH](N[CH]1CCc2cc(F)cc(F)c2C1)C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCc3cc(cc(c3C2)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)NC2CCc3cc(cc(c3C2)F)F |
