
 CHEMBL2112922

109115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2112922

>  <PubChem CID>
71449111

>  <Formula>
C44H53N7O5

>  <Molecular Weight>
759.952000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)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(=O)C3CC(=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/C44H53N7O5/c52-40-27-36(44(56)51-22-18-34(19-23-51)50-20-10-3-11-21-50)41(53)46-29-33(24-30-12-4-1-5-13-30)47-42(54)38(25-31-14-6-2-7-15-31)49-43(55)39(48-40)26-32-28-45-37-17-9-8-16-35(32)37/h1-2,4-9,12-17,28,33-34,36,38-39,45H,3,10-11,18-27,29H2,(H,46,53)(H,47,54)(H,48,52)(H,49,55)/t33-,36?,38-,39-/m0/s1

>  <InChI Key>
GLPPYWFTYFOLGJ-DUZVUGCVSA-N

