A1JMD
Summary
| Name: | (S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-hydroxy-1H-indol-3-yl)acetamide |
| Synonyms: | ~{N}-[(1~{S})-1-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-(4-~{tert}-butylphenyl)-1,2,4-triazol-3-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide |
| Formula: | C32 H32 F2 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 618.697 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-(4-~{tert}-butylphenyl)-1,2,4-triazol-3-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H32F2N6O3S/c1-32(2,3)20-4-6-23(7-5-20)40-30(38-39-31(40)44-17-28(35)42)27(12-18-10-21(33)14-22(34)11-18)37-29(43)13-19-16-36-26-9-8-24(41)15-25(19)26/h4-11,14-16,27,36,41H,12-13,17H2,1-3H3,(H2,35,42)(H,37,43)/t27-/m0/s1 |
| InChIKey | InChI | 1.06 | MIVJVJPYZXKCHO-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)n2c(SCC(N)=O)nnc2[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc4c[nH]c5ccc(O)cc45 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)n2c(SCC(N)=O)nnc2[CH](Cc3cc(F)cc(F)c3)NC(=O)Cc4c[nH]c5ccc(O)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)n2c(nnc2SCC(=O)N)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)n2c(nnc2SCC(=O)N)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O |
