A1AH6
Summary
| Name: | 2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate |
| Formula: | C31 H32 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 524.61 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{R})-1-methyl-3-oxidanylidene-5-[(2~{R})-2-phenylpropoxy]-1~{H}-isoindol-2-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-4-yl)phenyl]methyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(COc1cc2C(=O)N(CCOC(=O)NCc3cccc(c3)c3c[NH]cn3)C(C)c2cc1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C31H32N4O4/c1-21(24-8-4-3-5-9-24)19-39-26-11-12-27-22(2)35(30(36)28(27)16-26)13-14-38-31(37)33-17-23-7-6-10-25(15-23)29-18-32-20-34-29/h3-12,15-16,18,20-22H,13-14,17,19H2,1-2H3,(H,32,34)(H,33,37)/t21-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | KJRRRXDHRVEMIE-FGZHOGPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](COc1ccc2[C@@H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[CH](COc1ccc2[CH](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OC[C@H](C)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OCC(C)c5ccccc5 |
