A1IL0
Summary
| Name: | (2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide |
| Formula: | C27 H29 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 492.997 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29ClN4O3/c1-29-26(34)24(14-18-9-11-20(28)12-10-18)31(2)25(33)15-21-7-5-13-32(21)27(35)23-17-30-16-19-6-3-4-8-22(19)23/h3-4,6,8-12,16-17,21,24H,5,7,13-15H2,1-2H3,(H,29,34)/t21-,24-/m1/s1 |
| InChIKey | InChI | 1.06 | UIMIIFFPUAFUFK-ZJSXRUAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4ccccc34 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1ccc(Cl)cc1)N(C)C(=O)C[CH]2CCCN2C(=O)c3cncc4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@@H](Cc1ccc(cc1)Cl)N(C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(Cc1ccc(cc1)Cl)N(C)C(=O)CC2CCCN2C(=O)c3cncc4c3cccc4 |
