
 CHEMBL408471

145151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408471

>  <PubChem CID>
44290766

>  <Formula>
C56H67N11O9S2

>  <Molecular Weight>
1102.340000

>  <IUPAC Name>
2-[(7R,10S,13R,16R,19R,22S)-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacos-5-yl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)N(CCSSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC(=O)N)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](C(=O)N(CCSSCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC(=O)N)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C56H67N11O9S2/c1-34(68)50-55(75)65-47(27-36-16-6-3-7-17-36)56(76)67(32-48(58)69)24-25-77-78-33-49(70)61-44(26-35-14-4-2-5-15-35)52(72)63-46(29-38-31-60-42-21-11-9-19-40(38)42)54(74)64-45(28-37-30-59-41-20-10-8-18-39(37)41)53(73)62-43(51(71)66-50)22-12-13-23-57/h2-11,14-21,30-31,34,43-47,50,59-60,68H,12-13,22-29,32-33,57H2,1H3,(H2,58,69)(H,61,70)(H,62,73)(H,63,72)(H,64,74)(H,65,75)(H,66,71)/t34-,43-,44+,45-,46-,47-,50+/m1/s1

>  <InChI Key>
CAVUPJAIIXVCRJ-HXWGMKPQSA-N

