XN2
Summary
| Name: | N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE |
| Synonyms: | ANALOGUE OF INDINAVIR DRUG |
| Formula: | C39 H50 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 670.837 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]piperazine-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1S,2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c6ccccc6 |
| SMILES | CACTVS | 3.341 | C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6ccccc6CC5O |
| InChI | InChI | 1.03 | InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31+,32+,33-,36+/m1/s1 |
| InChIKey | InChI | 1.03 | MJIRDPUZGGHJMX-OIVSQUILSA-N |
