
 BDBM84626

139145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84626

>  <PubChem CID>
57339791

>  <Formula>
C55H64N10O8S2

>  <Molecular Weight>
1057.299000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1C(=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

>  <Isomeric SMILES>
CC1C(=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

>  <InChI Std. ID>
InChI=1S/C55H64N10O8S2/c1-33-49(67)64-47(51(69)59-29-37-16-11-15-36-14-5-6-17-40(36)37)31-74-75-32-48(65-50(68)42(57)26-34-12-3-2-4-13-34)55(73)62-45(27-35-21-23-39(66)24-22-35)53(71)63-46(28-38-30-58-43-19-8-7-18-41(38)43)54(72)61-44(52(70)60-33)20-9-10-25-56/h2-8,11-19,21-24,30,33,42,44-48,58,66H,9-10,20,25-29,31-32,56-57H2,1H3,(H,59,69)(H,60,70)(H,61,72)(H,62,73)(H,63,71)(H,64,67)(H,65,68)

>  <InChI Key>
VKSKHUNZTDJMGV-UHFFFAOYSA-N

