
 CHEMBL139457

 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL139457

>  <PubChem CID>
10258697

>  <Formula>
C33H36N4O8S

>  <Molecular Weight>
648.731000

>  <IUPAC Name>
(2S,4S)-4-naphthalen-2-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCC(C(=O)N1CC(CC1C(=O)O)OC2=CC3=CC=CC=C3C=C2)N4C=C(N=C4)NC(=O)C5=CC=CC=C5S(=O)(=O)O

>  <Isomeric SMILES>
CCCCCC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)OC2=CC3=CC=CC=C3C=C2)N4C=C(N=C4)NC(=O)C5=CC=CC=C5S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C33H36N4O8S/c1-2-3-4-5-13-27(36-20-30(34-21-36)35-31(38)26-12-8-9-14-29(26)46(42,43)44)32(39)37-19-25(18-28(37)33(40)41)45-24-16-15-22-10-6-7-11-23(22)17-24/h6-12,14-17,20-21,25,27-28H,2-5,13,18-19H2,1H3,(H,35,38)(H,40,41)(H,42,43,44)/t25-,27+,28-/m0/s1

>  <InChI Key>
ACSAAMFTGSZBJX-ITHJLQSDSA-N

