A1EWL
Summary
| Name: | methyl 2-[(6~{R})-3-aminocarbonyl-2-(pyridin-4-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-2-methyl-propanoate |
| Formula: | C20 H23 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 401.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 2-[(6~{R})-3-aminocarbonyl-2-(pyridin-4-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-2-methyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H23N3O4S/c1-20(2,19(26)27-3)12-4-5-13-14(10-12)28-18(15(13)16(21)24)23-17(25)11-6-8-22-9-7-11/h6-9,12H,4-5,10H2,1-3H3,(H2,21,24)(H,23,25)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | JGGCLDZEMRTKQQ-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C(C)(C)[C@@H]1CCc2c(C1)sc(NC(=O)c3ccncc3)c2C(N)=O |
| SMILES | CACTVS | 3.385 | COC(=O)C(C)(C)[CH]1CCc2c(C1)sc(NC(=O)c3ccncc3)c2C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccncc3)C1)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1CCc2c(sc(c2C(=O)N)NC(=O)c3ccncc3)C1)C(=O)OC |
