KAQ
Summary
| Name: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide |
| Formula: | C22 H26 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 394.533 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | BNJRFAPLBXBIIM-ACRUOGEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N |
| SMILES | CACTVS | 3.385 | CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN |
