A1IRK
Summary
| Name: | (2~{R})-2-(2-methylpropyl)-~{N}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{N}'-oxidanyl-propanediamide |
| Formula: | C21 H32 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 480.581 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-(2-methylpropyl)-~{N}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{N}'-oxidanyl-propanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H32N6O5S/c1-14(2)9-19(21(29)25-30)20(28)23-17-7-5-16(6-8-17)11-27-12-18(24-26-27)10-22-33(31,32)13-15(3)4/h5-8,12,14-15,19,22,30H,9-11,13H2,1-4H3,(H,23,28)(H,25,29)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | NTQUMUSAQQXISN-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H](C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO |
