A3O

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

Created: 2023-07-17
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count83
Aromatic Bond Count24
2D diagram of A3O
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Chemical Component Summary

Namemethyl (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
Systematic Name (OpenEye OEToolkits)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
FormulaC34 H34 N6 O5
Molecular Weight606.671
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CCC5=O)(C)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)[C@]1(C)CCC(=O)[C@@H](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(C)C(=O)OC
InChIInChI1.06 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
InChIKeyInChI1.06 GREBBMSDFQCEIO-OOXUFLSTSA-N