LGZ
Summary
| Name: | CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER |
| Synonyms: | LGZ479 INHIBITOR |
| Formula: | C36 H39 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 625.711 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(1R,2R)-2-aminocarbonyloxy-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4CC5OC(=O)N)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C3=CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCOC5)(Cc6ccccc6)C3=O |
| SMILES | CACTVS | 3.341 | NC(=O)O[CH]1Cc2ccccc2[CH]1C3=CN[C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc4C[C@H]3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3c4ccccc4CC3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
| InChI | InChI | 1.03 | InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,29-32,38,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,29+,30+,31-,32-,36+/m1/s1 |
| InChIKey | InChI | 1.03 | LIIUTXFOEDWJEK-HQJNJJHVSA-N |
