JQT
Summary
| Name: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid |
| Formula: | C36 H33 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 641.109 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31+/m1/s1 |
| InChIKey | InChI | 1.03 | QBXVXKRWOVBUDB-MVSFAKPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5 |
| SMILES | CACTVS | 3.385 | Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C#N |
