
 CHEMBL3218121

 97100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3218121

>  <PubChem CID>
90665459

>  <Formula>
C36H50N6O5

>  <Molecular Weight>
646.833000

>  <IUPAC Name>
1-(4-aminobutyl)-9-benzyl-13-[(2R)-2-hydroxypropyl]-5-[2-(1H-indol-3-yl)ethyl]-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CN1CCC(=O)N(CCC(=O)N(CCC(=O)N(CCC1=O)CCCCN)CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)O

>  <Isomeric SMILES>
C[C@H](CN1CCC(=O)N(CCC(=O)N(CCC(=O)N(CCC1=O)CCCCN)CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C36H50N6O5/c1-28(43)26-41-23-17-36(47)42(27-29-9-3-2-4-10-29)24-16-34(45)40(20-13-30-25-38-32-12-6-5-11-31(30)32)22-14-33(44)39(19-8-7-18-37)21-15-35(41)46/h2-6,9-12,25,28,38,43H,7-8,13-24,26-27,37H2,1H3/t28-/m1/s1

>  <InChI Key>
CFQNIMHZPDPNQN-MUUNZHRXSA-N

