ZNJ
Summary
| Name: | N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid |
| Formula: | C33 H41 F N8 O8 S |
| Formal charge: | 0 |
| Formula weight: | 728.791 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[3-(~{tert}-butylsulfonylamino)-5-[[2-[[3-fluoranyl-4-(piperidin-4-ylcarbamoyl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F |
| InChI | InChI | 1.03 | InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | LRKZLSYOZLJAAM-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4 |
