
 CHEMBL434113

 95101  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL434113

>  <PubChem CID>
44382561

>  <Formula>
C40H46N4O5

>  <Molecular Weight>
662.831000

>  <IUPAC Name>
2-adamantyl N-[4-[2-(4-hydroxyphenyl)ethylamino]-2-(1H-indol-3-ylmethyl)-1,4-dioxo-1-(2-phenylethylamino)butan-2-yl]carbamate

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)C3OC(=O)NC(CC4=CNC5=CC=CC=C54)(CC(=O)NCCC6=CC=C(C=C6)O)C(=O)NCCC7=CC=CC=C7

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)C3OC(=O)NC(CC4=CNC5=CC=CC=C54)(CC(=O)NCCC6=CC=C(C=C6)O)C(=O)NCCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C40H46N4O5/c45-33-12-10-27(11-13-33)14-16-41-36(46)24-40(23-32-25-43-35-9-5-4-8-34(32)35,38(47)42-17-15-26-6-2-1-3-7-26)44-39(48)49-37-30-19-28-18-29(21-30)22-31(37)20-28/h1-13,25,28-31,37,43,45H,14-24H2,(H,41,46)(H,42,47)(H,44,48)

>  <InChI Key>
CIFWKDWGIILVDN-UHFFFAOYSA-N

