
 CHEMBL161242

107112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL161242

>  <PubChem CID>
44374427

>  <Formula>
C42H51N7O7

>  <Molecular Weight>
765.912000

>  <IUPAC Name>
(2S,5R,8R)-5,8-dibenzyl-12-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCOCCO)C(=O)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>
C1CN(CCN1CCOCCO)C(=O)C2CC(=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/C42H51N7O7/c50-20-22-56-21-19-48-15-17-49(18-16-48)42(55)34-26-38(51)46-37(25-31-27-43-35-14-8-7-13-33(31)35)41(54)47-36(24-30-11-5-2-6-12-30)40(53)45-32(28-44-39(34)52)23-29-9-3-1-4-10-29/h1-14,27,32,34,36-37,43,50H,15-26,28H2,(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t32-,34?,36-,37+/m1/s1

>  <InChI Key>
CYHLISRFWYDECV-BOIDKCOLSA-N

