
 CHEMBL47420

 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL47420

>  <PubChem CID>
44293018

>  <Formula>
C28H38N2O4

>  <Molecular Weight>
466.622000

>  <IUPAC Name>
(3S)-3-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-methyl-1-octylpiperazine-2,5-dione

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCN1CC(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=C(C=C3)OC)OC)C

>  <Isomeric SMILES>
CCCCCCCCN1CC(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=C(C=C3)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C28H38N2O4/c1-5-6-7-8-9-10-17-30-20-27(31)29(2)24(28(30)32)18-21-11-13-22(14-12-21)23-15-16-25(33-3)26(19-23)34-4/h11-16,19,24H,5-10,17-18,20H2,1-4H3/t24-/m0/s1

>  <InChI Key>
VBAAFRRDHYAHEC-DEOSSOPVSA-N

