
 CHEMBL330810

111115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL330810

>  <PubChem CID>
44347002

>  <Formula>
C43H54N8O6

>  <Molecular Weight>
778.955000

>  <IUPAC Name>
3-[(2R,5S,8R,11S,14R)-5,14-dibenzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)C[C@@H]1CN[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C43H54N8O6/c1-27(2)21-31-26-47-35(22-28-11-5-3-6-12-28)42(56)49-34(17-18-38(44)52)41(55)51-37(24-30-25-46-33-16-10-9-15-32(30)33)43(57)50-36(23-29-13-7-4-8-14-29)40(54)45-20-19-39(53)48-31/h3-16,25,27,31,34-37,46-47H,17-24,26H2,1-2H3,(H2,44,52)(H,45,54)(H,48,53)(H,49,56)(H,50,57)(H,51,55)/t31-,34-,35+,36-,37+/m1/s1

>  <InChI Key>
SBNHYQCMMRRNSC-GPGBMJNMSA-N

