
 BDBM84630

143149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84630

>  <PubChem CID>
57339795

>  <Formula>
C56H66N10O9S2

>  <Molecular Weight>
1087.325000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <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)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NCC6=CC=CC7=CC=CC=C76)O

>  <Isomeric 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)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NCC6=CC=CC7=CC=CC=C76)O

>  <InChI Std. ID>
InChI=1S/C56H66N10O9S2/c1-33(67)49-56(75)65-47(51(70)60-29-37-16-11-15-36-14-5-6-17-40(36)37)31-76-77-32-48(64-50(69)42(58)26-34-12-3-2-4-13-34)55(74)62-45(27-35-21-23-39(68)24-22-35)53(72)63-46(28-38-30-59-43-19-8-7-18-41(38)43)54(73)61-44(52(71)66-49)20-9-10-25-57/h2-8,11-19,21-24,30,33,42,44-49,59,67-68H,9-10,20,25-29,31-32,57-58H2,1H3,(H,60,70)(H,61,73)(H,62,74)(H,63,72)(H,64,69)(H,65,75)(H,66,71)

>  <InChI Key>
WVMBVVRMFHGKTH-UHFFFAOYSA-N

