
 CHEMBL121271

117122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL121271

>  <PubChem CID>
44346794

>  <Formula>
C47H56N8O6

>  <Molecular Weight>
829.015000

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

>  <XlogP>
4.5

>  <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=CC6=CC=CC=C6C=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=CC6=CC=CC=C6C=C5

>  <InChI Std. ID>
InChI=1S/C47H56N8O6/c1-29(2)22-35-28-51-39(25-31-16-17-32-12-6-7-13-33(32)23-31)46(60)53-38(18-19-42(48)56)45(59)55-41(26-34-27-50-37-15-9-8-14-36(34)37)47(61)54-40(24-30-10-4-3-5-11-30)44(58)49-21-20-43(57)52-35/h3-17,23,27,29,35,38-41,50-51H,18-22,24-26,28H2,1-2H3,(H2,48,56)(H,49,58)(H,52,57)(H,53,60)(H,54,61)(H,55,59)/t35-,38-,39+,40-,41+/m1/s1

>  <InChI Key>
FRJFUSURQSFWDX-VPTYZSTFSA-N

