2KF
Summary
| Name: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide |
| Formula: | C32 H38 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 590.733 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-[(2-propan-2-ylsulfonylphenyl)methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1 |
| InChIKey | InChI | 1.03 | QHJUWQXHNUKLAP-SSEXGKCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C |
| SMILES | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N |
