
 CHEMBL1793861

149155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793861

>  <PubChem CID>
56661365

>  <Formula>
C56H68ClN13O9S2

>  <Molecular Weight>
1166.812000

>  <IUPAC Name>
(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCCCN)C)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N)O

>  <Isomeric SMILES>
C[C@@H]([C@@H]1C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N1)CCCCN)C)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C56H68ClN13O9S2/c1-31(71)48-55(78)68-46(52(75)64-42(49(60)72)24-34-27-62-40-13-5-3-11-37(34)40)30-81-80-29-45(67-50(73)39(59)22-32-16-18-36(57)19-17-32)53(76)65-43(23-33-10-9-21-61-26-33)51(74)66-44(25-35-28-63-41-14-6-4-12-38(35)41)56(79)70(2)47(54(77)69-48)15-7-8-20-58/h3-6,9-14,16-19,21,26-28,31,39,42-48,62-63,71H,7-8,15,20,22-25,29-30,58-59H2,1-2H3,(H2,60,72)(H,64,75)(H,65,76)(H,66,74)(H,67,73)(H,68,78)(H,69,77)/t31-,39?,42?,43-,44+,45-,46+,47-,48+/m0/s1

>  <InChI Key>
BOHSAABACOZNKD-KSDCUIEQSA-N

