
 SCHEMBL18725755

100103  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  31   1  58  -1
M  END

>  <Chemical Name>
SCHEMBL18725755

>  <PubChem CID>
129017773

>  <Formula>
C42H45F3N4O6

>  <Molecular Weight>
758.839000

>  <IUPAC Name>
[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]azanium;2,2,2-trifluoroacetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(N(CC2=CC=CC=C21)C(=O)CCC(=O)C3=CC=CC=C3)C(=O)NC(CCCC[NH3+])C(=O)NCC(C4=CC=CC=C4)C5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

>  <Isomeric SMILES>
C1[C@H](N(CC2=CC=CC=C21)C(=O)CCC(=O)C3=CC=CC=C3)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(C4=CC=CC=C4)C5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

>  <InChI Std. ID>
InChI=1S/C40H44N4O4.C2HF3O2/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31;3-2(4,5)1(6)7/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48);(H,6,7)/t35-,36-;/m0./s1

>  <InChI Key>
BLJCDOHETYFQNQ-AIHXPYQNSA-N

