
 CHEMBL224009

107113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL224009

>  <PubChem CID>
11205343

>  <Formula>
C43H53N7O4

>  <Molecular Weight>
731.942000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)C2CCN(CC2)C3CC(=O)NC(C(=O)NC(C(=O)NC(CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76

>  <Isomeric SMILES>
C1CCN(CC1)C2CCN(CC2)[C@@H]3CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C43H53N7O4/c51-40-27-39(50-22-18-34(19-23-50)49-20-10-3-11-21-49)43(54)45-29-33(24-30-12-4-1-5-13-30)46-41(52)37(25-31-14-6-2-7-15-31)48-42(53)38(47-40)26-32-28-44-36-17-9-8-16-35(32)36/h1-2,4-9,12-17,28,33-34,37-39,44H,3,10-11,18-27,29H2,(H,45,54)(H,46,52)(H,47,51)(H,48,53)/t33-,37+,38+,39-/m1/s1

>  <InChI Key>
DVTHAZNTRBRTQH-QJMCPCMJSA-N

