
 CHEMBL214461

 93 97  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL214461

>  <PubChem CID>
16086050

>  <Formula>
C40H41F3N4O5

>  <Molecular Weight>
714.786000

>  <IUPAC Name>
(2R)-N-[(3-aminophenyl)methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(N(C1)C(=O)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N5CCCC5C(=O)NCC6=CC(=CC=C6)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N5CCC[C@@H]5C(=O)NCC6=CC(=CC=C6)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C38H40N4O3.C2HF3O2/c39-32-20-10-13-28(25-32)27-40-36(44)33-21-11-24-42(33)37(45)34-22-12-23-41(34)35(43)26-38(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31;3-2(4,5)1(6)7/h1-10,13-20,25,33-34H,11-12,21-24,26-27,39H2,(H,40,44);(H,6,7)/t33-,34+;/m1./s1

>  <InChI Key>
AAAGJCMYVIZUAW-VBAOBBRWSA-N

