5JZ
Summary
| Name: | N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide |
| Formula: | C36 H38 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 662.738 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[6-(3,4-dihydro-2H-quinolin-1-ylcarbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N2c1ccccc1CCC2)c3ccc4ncn(c4c3)c5nc(nc(OCC)n5)NC(C(=O)NC)Cc6ccc7OC(OCc7c6)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67 |
| SMILES | CACTVS | 3.341 | CCOc1nc(N[CH](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1nc(nc(n1)n2cnc3c2cc(cc3)C(=O)N4CCCc5c4cccc5)N[C@@H](Cc6ccc7c(c6)COC(O7)(C)C)C(=O)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1nc(nc(n1)n2cnc3c2cc(cc3)C(=O)N4CCCc5c4cccc5)NC(Cc6ccc7c(c6)COC(O7)(C)C)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | IIOQBYZRVQSNSJ-MHZLTWQESA-N |
