
 CHEMBL333515

120124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL333515

>  <PubChem CID>
44346707

>  <Formula>
C44H62N8O6

>  <Molecular Weight>
799.030000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1CN(C(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)C

>  <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)CC5CCCCC5)C

>  <InChI Std. ID>
InChI=1S/C44H62N8O6/c1-28(2)22-32-27-52(3)38(24-30-14-8-5-9-15-30)44(58)49-35(18-19-39(45)53)42(56)51-37(25-31-26-47-34-17-11-10-16-33(31)34)43(57)50-36(23-29-12-6-4-7-13-29)41(55)46-21-20-40(54)48-32/h4,6-7,10-13,16-17,26,28,30,32,35-38,47H,5,8-9,14-15,18-25,27H2,1-3H3,(H2,45,53)(H,46,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)/t32-,35-,36-,37+,38+/m1/s1

>  <InChI Key>
KVOAGVAUQSOQCX-OKIYNYSVSA-N

