
 CHEMBL113087

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL113087

>  <PubChem CID>
10817057

>  <Formula>
C31H36N2O7S

>  <Molecular Weight>
580.696000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN(CCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=C5)C

>  <Isomeric SMILES>
CCCN(CCN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=C5)C

>  <InChI Std. ID>
InChI=1S/C31H36N2O7S/c1-4-15-33(41(36,37)25-12-5-21(2)6-13-25)17-16-32-19-26(23-9-14-27-28(18-23)40-20-39-27)29(31(34)35)30(32)22-7-10-24(38-3)11-8-22/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1

>  <InChI Key>
CZMQSNRSDRARJU-XUEBXJBISA-N

