7R9
Summary
| Name: | 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide |
| Formula: | C26 H32 Cl F2 N5 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 648.142 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-chloro-N-{(2S)-2-({[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl}thiophene-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[(2S)-2-[[2-[bis(fluoranyl)methoxy]-3-(2-oxidanylidenepiperidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxidanylidene-propyl]-5-chloranyl-thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | GMYAFDWQODYJNI-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1CCN(C1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O |
