NNA
Summary
| Name: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Synonyms: | Narlaprevir, bound form |
| Formula: | C36 H63 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 709.98 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3C(C(=O)NC(CCCC)C(O)C(=O)NC1CC1)C2C(C)(C2C3)C)C(NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CCCCC3)C[S](=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)[C@@H](O)C(=O)NC4CC4 |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)NC3(CCCCC3)C[S](=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)[CH](O)C(=O)NC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCC(C(C(=O)NC1CC1)O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H63N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-28,42H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,27+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | BZXRATSZUNDEEV-FZFXNXQRSA-N |
