A1JO9
Summary
| Name: | (2~{S},4~{R})-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[6-(4-methyl-1,3-thiazol-5-yl)pyridin-3-yl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C29 H39 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 601.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[6-(4-methyl-1,3-thiazol-5-yl)pyridin-3-yl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H39N5O7S/c1-17(2)26(24-13-25(33-41-24)40-11-10-39-9-8-38-5)29(37)34-15-21(35)12-23(34)28(36)32-18(3)20-6-7-22(30-14-20)27-19(4)31-16-42-27/h6-7,13-14,16-18,21,23,26,35H,8-12,15H2,1-5H3,(H,32,36)/t18-,21+,23-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | USFFEOIWVBWREY-CVGMMOOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(nc3)c4scnc4C |
| SMILES | CACTVS | 3.385 | COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(nc3)c4scnc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cn2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCCOC)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cn2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O |
