0NQ
Summary
| Name: | N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide |
| Synonyms: | IDX375 |
| Formula: | C24 H37 N4 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 540.613 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1S)-3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-oxidanyl-5-oxidanylidene-2H-pyrrol-4-yl]-1-ethoxy-1-oxidanylidene-4H-2,4,1$l^{5}-benzodiazaphosphinin-7-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3=O)CCC(C)(C)C)C(C)(C)C)OCC)C |
| InChI | InChI | 1.03 | InChI=1S/C24H37N4O6PS/c1-9-34-35(31)17-14-15(27-36(8,32)33)10-11-16(17)25-21(26-35)18-19(29)20(24(5,6)7)28(22(18)30)13-12-23(2,3)4/h10-11,14,20,27,29H,9,12-13H2,1-8H3,(H,25,26,31)/t20-,35+/m1/s1 |
| InChIKey | InChI | 1.03 | FKLYVKZFUGOUQH-GOKJBEJGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCO[P@]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CCO[P]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[CH](N(CCC(C)(C)C)C3=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCO[P@@]1(=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)CCC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOP1(=O)c2cc(ccc2NC(=N1)C3=C(C(N(C3=O)CCC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C |
