9LP

trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate

Created:2017-05-19
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count73
Aromatic Bond Count16
2D diagram of 9LP
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Chemical Component Summary

Nametrans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
Systematic Name (OpenEye OEToolkits)[4-[[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]cyclohexyl] hydrogen sulfate
FormulaC27 H30 Cl F2 N3 O5 S
Molecular Weight582.059
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl
SMILESCACTVS3.385O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
Canonical SMILESCACTVS3.385 O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
InChIInChI1.03 InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
InChIKeyInChI1.03 SEHWHKGFYAXJEE-RLSLOFABSA-N