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1ED

Summary
Name:(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O3
Formal charge:0
Formula weight:310.347 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
OpenEye OEToolkits1.7.6(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3
InChIInChI1.03InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
InChIKeyInChI1.03GRWVBLRIPRGGPD-HOTGVXAUSA-N
SMILES_CANONICALCACTVS3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
SMILESCACTVS3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccccc3)NC2=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O

223532

数据于2024-08-07公开中

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