
 CHEMBL439377

 94 99  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439377

>  <PubChem CID>
11331994

>  <Formula>
C38H45N7O4

>  <Molecular Weight>
663.823000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(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>
CN1CCN(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/C38H45N7O4/c1-44-16-18-45(19-17-44)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1

>  <InChI Key>
BIVMVCHPCLLNJU-ODRDEDCPSA-N

