
 CHEMBL433192

105108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL433192

>  <PubChem CID>
44346706

>  <Formula>
C38H51N9O7

>  <Molecular Weight>
745.882000

>  <IUPAC Name>
3-[(2R,5S,8R,11S,14R)-5-(2-amino-2-oxoethyl)-14-benzyl-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>
0.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <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)CC(=O)N

>  <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)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C38H51N9O7/c1-22(2)16-25-21-43-29(19-33(40)49)37(53)45-28(12-13-32(39)48)36(52)47-31(18-24-20-42-27-11-7-6-10-26(24)27)38(54)46-30(17-23-8-4-3-5-9-23)35(51)41-15-14-34(50)44-25/h3-11,20,22,25,28-31,42-43H,12-19,21H2,1-2H3,(H2,39,48)(H2,40,49)(H,41,51)(H,44,50)(H,45,53)(H,46,54)(H,47,52)/t25-,28-,29+,30-,31+/m1/s1

>  <InChI Key>
DNOKLFORSDRELW-GQZMCTKHSA-N

