
 CHEMBL419367

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

>  <Chemical Name>
CHEMBL419367

>  <PubChem CID>
10651488

>  <Formula>
C28H34F4N2O7S

>  <Molecular Weight>
618.641000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
13

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

>  <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)CCCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H34F4N2O7S/c1-3-10-34(42(37,38)13-4-9-28(30,31)32)12-11-33-16-20(18-5-8-23-24(15-18)41-17-40-23)25(27(35)36)26(33)19-6-7-22(39-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,35,36)/t20-,25-,26+/m1/s1

>  <InChI Key>
BMNFTWGABWKVKN-VANUSSGQSA-N

