
 CHEMBL123997

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL123997

>  <PubChem CID>
10602620

>  <Formula>
C32H36N2O6

>  <Molecular Weight>
544.648000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-ethyl-6-propylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=CC=CC(=C1NC(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5)CC

>  <Isomeric SMILES>
CCCC1=CC=CC(=C1NC(=O)CN2C[C@@H]([C@H]([C@@H]2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5)CC

>  <InChI Std. ID>
InChI=1S/C32H36N2O6/c1-4-7-21-9-6-8-20(5-2)30(21)33-28(35)18-34-17-25(23-12-15-26-27(16-23)40-19-39-26)29(32(36)37)31(34)22-10-13-24(38-3)14-11-22/h6,8-16,25,29,31H,4-5,7,17-19H2,1-3H3,(H,33,35)(H,36,37)/t25-,29-,31+/m1/s1

>  <InChI Key>
APXDEEHRWJDGMC-ICTSCBFQSA-N

