
 SCHEMBL739957

111117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL739957

>  <PubChem CID>
59548051

>  <Formula>
C48H50N6O7

>  <Molecular Weight>
822.963000

>  <IUPAC Name>
[1-[3-[5-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)CNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)N(C)C(=O)CCN5CCC(CC5)OC(=O)NC6=CC=CC=C6C7=CC=CC=C7

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)CNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)N(C)C(=O)CCN5CCC(CC5)OC(=O)NC6=CC=CC=C6C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C48H50N6O7/c1-31-12-15-34(47(59)50-35-16-13-32(14-17-35)29-49-30-43(56)38-18-20-42(55)46-39(38)19-21-44(57)52-46)28-41(31)53(2)45(58)24-27-54-25-22-36(23-26-54)61-48(60)51-40-11-7-6-10-37(40)33-8-4-3-5-9-33/h3-21,28,36,43,49,55-56H,22-27,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t43-/m0/s1

>  <InChI Key>
AASAEQLTIUBPQN-QLKFWGTOSA-N

