XN1
Summary
| Name: | N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE |
| Synonyms: | ANALOGUE OF INDINAVIR |
| Formula: | C37 H49 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 627.816 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1S,2S,4R)-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]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5 |
| SMILES | CACTVS | 3.341 | C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)c5ccccc5 |
| 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)Cc3cccnc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(=O)NC4c5ccccc5CC4O |
| InChI | InChI | 1.03 | InChI=1S/C37H49N5O4/c1-25(27-12-6-5-7-13-27)31(35(45)39-34-30-15-9-8-14-28(30)19-33(34)44)20-29(43)23-42-18-17-41(22-26-11-10-16-38-21-26)24-32(42)36(46)40-37(2,3)4/h5-16,21,25,29,31-34,43-44H,17-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t25-,29+,31+,32+,33-,34+/m1/s1 |
| InChIKey | InChI | 1.03 | AITMPVIQUIXEST-FGUNTGOFSA-N |
