A3O
Summary
| Name: | methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate |
| Formula: | C34 H34 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 606.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1 |
| InChIKey | InChI | 1.06 | GREBBMSDFQCEIO-OOXUFLSTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@]1(C)CCC(=O)[C@@H](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3 |
| SMILES | CACTVS | 3.385 | COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CCC5=O)(C)C(=O)OC |
