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616

Summary
Name:N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Formula:C19 H33 N3 O4 S
Formal charge:0
Formula weight:399.548 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide
OpenEye OEToolkits1.5.0N-[(2S,3R)-2-[(2S)-3-methyl-1-oxo-butan-2-yl]-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
SMILES_CANONICALCACTVS3.341CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O
SMILESCACTVS3.341CC(C)[CH](C=O)[CH]1[CH](CCN1C(=O)C=CCN2CCCCC2)N[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C
SMILESOpenEye OEToolkits1.5.0CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C
InChIInChI1.03InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
InChIKeyInChI1.03BSBJWRKWANAVRQ-POTLKAILSA-N

222415

數據於2024-07-10公開中

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