
 CHEMBL123124

116118  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   5   1  53  -1
M  END

>  <Chemical Name>
CHEMBL123124

>  <PubChem CID>
44347756

>  <Formula>
C44H63ClN3O4P

>  <Molecular Weight>
764.429000

>  <IUPAC Name>
tributyl-[[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]phenyl]methyl]phosphanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)C(CCC4=CC=CC=C4)NC(=O)OC(C)(C)C.[Cl-]

>  <Isomeric SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)C(CCC4=CC=CC=C4)NC(=O)OC(C)(C)C.[Cl-]

>  <InChI Std. ID>
InChI=1S/C44H62N3O4P.ClH/c1-7-10-28-52(29-11-8-2,30-12-9-3)33-35-22-25-38(26-23-35)45-41(48)40-31-36-20-16-17-21-37(36)32-47(40)42(49)39(46-43(50)51-44(4,5)6)27-24-34-18-14-13-15-19-34;/h13-23,25-26,39-40H,7-12,24,27-33H2,1-6H3,(H-,45,46,48,50);1H

>  <InChI Key>
BGJMHVLHQNWQEJ-UHFFFAOYSA-N

