QE9
Summary
Name: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Formula: | C28 H36 N4 O6 S |
Formal charge: | 0 |
Formula weight: | 556.674 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C28H36N4O6S/c1-16(2)25(24-10-17(3)31-38-24)28(35)32-14-21(33)12-22(32)27(34)29-13-20-7-6-19(26-18(4)30-15-39-26)11-23(20)37-9-8-36-5/h6-7,10-11,15-16,21-22,25,33H,8-9,12-14H2,1-5H3,(H,29,34)/t21-,22+,25-/m1/s1 |
InChIKey | InChI | 1.06 | WWEGKLBXPISXSU-OTNCWRBYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCOc1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C |
SMILES | CACTVS | 3.385 | COCCOc1cc(ccc1CNC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C |
SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O |
SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O |