
 CHEMBL224003

 96101  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL224003

>  <PubChem CID>
11388737

>  <Formula>
C39H45N7O5

>  <Molecular Weight>
691.833000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CCN(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>
CC(=O)N1CCN(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/C39H45N7O5/c1-26(47)45-16-18-46(19-17-45)35-23-36(48)43-34(22-29-24-40-32-15-9-8-14-31(29)32)38(50)44-33(21-28-12-6-3-7-13-28)37(49)42-30(25-41-39(35)51)20-27-10-4-2-5-11-27/h2-15,24,30,33-35,40H,16-23,25H2,1H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t30-,33+,34+,35-/m1/s1

>  <InChI Key>
CWLVAGOJKPXFPJ-WNWUTZSISA-N

