A1JO1
Summary
| Name: | (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-cyanophenyl)ethyl]-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C27 H36 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 528.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-cyanophenyl)ethyl]-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H36N4O7/c1-17(2)25(23-14-24(30-38-23)37-12-11-36-10-9-35-4)27(34)31-16-21(32)13-22(31)26(33)29-18(3)20-7-5-19(15-28)6-8-20/h5-8,14,17-18,21-22,25,32H,9-13,16H2,1-4H3,(H,29,33)/t18-,21+,22-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | RWGPGIOWYGJYFO-RJIVXFJJSA-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(cc3)C#N |
| SMILES | CACTVS | 3.385 | COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc(cc1)C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](c3cc(no3)OCCOCCOC)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1cc(no1)OCCOCCOC)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3)C#N)O |
