
 CHEMBL421071

116120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL421071

>  <PubChem CID>
44346488

>  <Formula>
C43H58N8O7

>  <Molecular Weight>
798.986000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(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)CC5CCCCC5

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[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)CC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C43H58N8O7/c1-26(2)21-33-41(56)50-35(23-28-13-7-4-8-14-28)42(57)48-32(17-18-37(44)52)40(55)51-36(24-29-25-46-31-16-10-9-15-30(29)31)43(58)49-34(22-27-11-5-3-6-12-27)39(54)45-20-19-38(53)47-33/h3,5-6,9-12,15-16,25-26,28,32-36,46H,4,7-8,13-14,17-24H2,1-2H3,(H2,44,52)(H,45,54)(H,47,53)(H,48,57)(H,49,58)(H,50,56)(H,51,55)/t32-,33-,34-,35+,36+/m1/s1

>  <InChI Key>
MUGHMUFLVVEVAI-HPAHLMDFSA-N

