
 CHEMBL387506

 93 98  0  0  0  0  0  0  0  0999 V2000
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   -0.2332   -4.1689    7.5001 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL387506

>  <PubChem CID>
11366268

>  <Formula>
C38H44N6O5

>  <Molecular Weight>
664.807000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCC1NC2CC(=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>
C1COCCC1N[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/C38H44N6O5/c45-35-22-34(41-28-15-17-49-18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1

>  <InChI Key>
PSMURYWPGARIKS-ODRDEDCPSA-N

