
 CHEMBL439281

100105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439281

>  <PubChem CID>
44421488

>  <Formula>
C39H47N7O6S

>  <Molecular Weight>
741.908000

>  <IUPAC Name>
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[(1-methylsulfonylpiperidin-4-yl)amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)NC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)N[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C39H47N7O6S/c1-53(51,52)46-18-16-29(17-19-46)42-35-23-36(47)44-34(22-28-24-40-32-15-9-8-14-31(28)32)39(50)45-33(21-27-12-6-3-7-13-27)38(49)43-30(25-41-37(35)48)20-26-10-4-2-5-11-26/h2-15,24,29-30,33-35,40,42H,16-23,25H2,1H3,(H,41,48)(H,43,49)(H,44,47)(H,45,50)/t30-,33+,34+,35-/m1/s1

>  <InChI Key>
ABISVCMKGAFRBO-WNWUTZSISA-N

