
 CHEMBL387699

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL387699

>  <PubChem CID>
11479743

>  <Formula>
C38H44N6O4

>  <Molecular Weight>
648.808000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(CC1)C2CC(=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>
C1CCN(CC1)[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/C38H44N6O4/c45-35-23-34(44-18-10-3-11-19-44)38(48)40-25-29(20-26-12-4-1-5-13-26)41-36(46)32(21-27-14-6-2-7-15-27)43-37(47)33(42-35)22-28-24-39-31-17-9-8-16-30(28)31/h1-2,4-9,12-17,24,29,32-34,39H,3,10-11,18-23,25H2,(H,40,48)(H,41,46)(H,42,45)(H,43,47)/t29-,32+,33+,34-/m1/s1

>  <InChI Key>
ASEHDKSOPQBKAO-ODRDEDCPSA-N

