1VX
Summary
| Name: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid |
| Formula: | C27 H30 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 446.538 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (1S,2R)-2-[[(1S)-5-methyl-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4 |
| InChI | InChI | 1.03 | InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | YTUXAQFRBNUADX-TZRRMPRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cccc2[CH](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc2c1CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O |
