[5-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]carbonylamino]-2-phenyl-pyrazol-3-yl] 4-methyl-3-nitro-benzenesulfonate

Systemtic Name: [5-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]carbonylamino]-2-phenyl-pyrazol-3-yl] 4-methyl-3-nitro-benzenesulfonate Openeye Name: [5-[[3-[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]butanoylamino]benzoyl]amino]-2-phenyl-pyrazol-3-yl] 4-methyl-3-nitro-benzenesulfonate CAS Name: 4-methyl-3-nitrobenzenesulfonic acid [5-[[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-1-oxobutyl]amino]phenyl]-oxomethyl]amino]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-2-phenylpyrazol-3-yl] 4-methyl-3-nitrobenzenesulfonate Traditional Name: 4-methyl-3-nitro-benzenesulfonic acid [5-[[3-[2-(2,4-ditert-amylphenoxy)butanoylamino]benzoyl]amino]-2-phenyl-pyrazol-3-yl] ester Formula: C43H49N5O8S MolecularWeight: 795.94286

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=C2)OS(=O)(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-])C4=CC=CC=C4)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=C2)OS(=O)(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-])C4=CC=CC=C4)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C43H49N5O8S/c1-9-36(55-37-23-21-30(42(5,6)10-2)25-34(37)43(7,8)11-3)41(50)44-31-17-15-16-29(24-31)40(49)45-38-27-39(47(46-38)32-18-13-12-14-19-32)56-57(53,54)33-22-20-28(4)35(26-33)48(51)52/h12-27,36H,9-11H2,1-8H3,(H,44,50)(H,45,46,49)