
 CHEMBL225588

112118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL225588

>  <PubChem CID>
9853827

>  <Formula>
C44H54N8O6

>  <Molecular Weight>
790.966000

>  <IUPAC Name>
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1N2CCOCC2)CC(=O)NC3CC(=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>
C1CN(CCC1N2CCOCC2)CC(=O)N[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/C44H54N8O6/c53-40-26-39(49-41(54)29-51-17-15-34(16-18-51)52-19-21-58-22-20-52)42(55)46-28-33(23-30-9-3-1-4-10-30)47-43(56)37(24-31-11-5-2-6-12-31)50-44(57)38(48-40)25-32-27-45-36-14-8-7-13-35(32)36/h1-14,27,33-34,37-39,45H,15-26,28-29H2,(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,50,57)/t33-,37+,38+,39-/m1/s1

>  <InChI Key>
FKXMTDOSYPOSDS-QJMCPCMJSA-N

