C71

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Summary

Name:N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
Formula:C23 H36 N4 O5 S2
Formal charge:0
Molecular weight:512.686 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide
OpenEye OEToolkits1.5.0(2S)-N-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-3-(1-methylcyclopentyl)-2-[(C-methyl-N-(phenylsulfonyl)carbonimidoyl)amino]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN
SMILES_CANONICALCACTVS3.341CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
SMILESCACTVS3.341CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
SMILESOpenEye OEToolkits1.5.0CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
InChIInChI1.03InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyInChI1.03HHATUZWPRPHWDY-FQEVSTJZSA-N
167327
PDB entries from 2020-08-05