
 CHEMBL390167

103108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL390167

>  <PubChem CID>
11468591

>  <Formula>
C41H48N8O6

>  <Molecular Weight>
748.885000

>  <IUPAC Name>
1-[2-[[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-2-oxoethyl]piperidine-4-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1C(=O)N)CC(=O)NC2CC(=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>
C1CN(CCC1C(=O)N)CC(=O)N[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/C41H48N8O6/c42-38(52)28-15-17-49(18-16-28)25-37(51)47-35-22-36(50)46-34(21-29-23-43-32-14-8-7-13-31(29)32)41(55)48-33(20-27-11-5-2-6-12-27)40(54)45-30(24-44-39(35)53)19-26-9-3-1-4-10-26/h1-14,23,28,30,33-35,43H,15-22,24-25H2,(H2,42,52)(H,44,53)(H,45,54)(H,46,50)(H,47,51)(H,48,55)/t30-,33+,34+,35-/m1/s1

>  <InChI Key>
HHGHXNWCIDSTKU-WNWUTZSISA-N

