ZPX

N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

Created: 2011-12-08
Last modified:  2012-11-16

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count3
Bond Count80
Aromatic Bond Count23
2D diagram of ZPX
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Chemical Component Summary

NameN-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
Systematic Name (OpenEye OEToolkits)N1-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-N3-[(2S,3S)-3-oxidanyl-1-phenyl-4-pyrazol-1-yl-butan-2-yl]benzene-1,3-dicarboxamide
FormulaC31 H34 F N5 O5 S
Molecular Weight607.696
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3nccc3)Cc4ccccc4)C
SMILESCACTVS3.370C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
SMILESOpenEye OEToolkits1.7.6CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(Cn4cccn4)O
Canonical SMILESCACTVS3.370 C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](Cn4cccn4)O
InChIInChI1.03 InChI=1S/C31H34FN5O5S/c1-21(23-10-12-26(32)13-11-23)34-30(39)24-17-25(19-27(18-24)36(2)43(3,41)42)31(40)35-28(16-22-8-5-4-6-9-22)29(38)20-37-15-7-14-33-37/h4-15,17-19,21,28-29,38H,16,20H2,1-3H3,(H,34,39)(H,35,40)/t21-,28+,29+/m1/s1
InChIKeyInChI1.03 YTBFVFURRJQMRL-AUDJAPFVSA-N

Related Resource References

Resource NameReference
PubChem 66575070