
 CHEMBL502219

155161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL502219

>  <PubChem CID>
44560869

>  <Formula>
C59H70ClN13O10S2

>  <Molecular Weight>
1220.860000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)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)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@@H](CC6=CC7=CC=CC=C7C=C6)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C59H70ClN13O10S2/c1-32(74)50-58(82)72-49(56(80)68-45(51(63)75)27-35-13-18-36-8-2-3-9-37(36)24-35)31-85-84-30-48(71-52(76)42(62)25-33-14-19-39(60)20-15-33)57(81)69-46(26-34-16-21-40(22-17-34)66-59(64)83)54(78)70-47(28-38-29-65-43-11-5-4-10-41(38)43)55(79)67-44(53(77)73-50)12-6-7-23-61/h2-5,8-11,13-22,24,29,32,42,44-50,65,74H,6-7,12,23,25-28,30-31,61-62H2,1H3,(H2,63,75)(H,67,79)(H,68,80)(H,69,81)(H,70,78)(H,71,76)(H,72,82)(H,73,77)(H3,64,66,83)/t32-,42-,44+,45+,46+,47-,48-,49+,50+/m1/s1

>  <InChI Key>
BZAYOOJOPITECN-PUADLLEESA-N

