G6R

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Summary

Name:N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
Formula:C34 H42 F2 N4 O6 S2
Formal charge:0
Molecular weight:704.847 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F
InChIInChI1.03InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1
InChIKeyInChI1.03BDFWTUGFCVLPRW-KVUOCWAWSA-N
SMILES_CANONICALCACTVS3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
SMILESCACTVS3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)C[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)C[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
SMILESOpenEye OEToolkits2.0.7CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)CC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7