
 CHEMBL323055

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL323055

>  <PubChem CID>
10120499

>  <Formula>
C28H37FN2O7S

>  <Molecular Weight>
564.669000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methylpropylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C28H37FN2O7S/c1-5-10-31(39(34,35)16-18(2)3)12-11-30-15-21(19-6-9-24-25(14-19)38-17-37-24)26(28(32)33)27(30)20-7-8-23(36-4)22(29)13-20/h6-9,13-14,18,21,26-27H,5,10-12,15-17H2,1-4H3,(H,32,33)/t21-,26-,27+/m1/s1

>  <InChI Key>
DLLJRVOHSIECEJ-ZFWHIUCFSA-N

