
 CHEMBL3609619

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3609619

>  <PubChem CID>
44176458

>  <Formula>
C32H30F6N4O5

>  <Molecular Weight>
664.605000

>  <IUPAC Name>
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C32H30F6N4O5/c1-17(41-29(45)25(39)12-18-6-8-23(43)9-7-18)28(44)42-27(13-20-15-40-26-5-3-2-4-24(20)26)30(46)47-16-19-10-21(31(33,34)35)14-22(11-19)32(36,37)38/h2-11,14-15,17,25,27,40,43H,12-13,16,39H2,1H3,(H,41,45)(H,42,44)/t17-,25+,27+/m1/s1

>  <InChI Key>
ADPQCWUGLGBPRO-ISCRSJHHSA-N

