
 BDBM84623

140146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84623

>  <PubChem CID>
57339788

>  <Formula>
C55H64N10O9S2

>  <Molecular Weight>
1073.298000

>  <IUPAC Name>
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(hydroxymethyl)-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>
3.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NCC2=CC=CC3=CC=CC=C32)CO)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)N

>  <Isomeric SMILES>
C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NCC2=CC=CC3=CC=CC=C32)CO)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)N

>  <InChI Std. ID>
InChI=1S/C55H64N10O9S2/c56-24-9-8-19-43-51(70)63-46(30-66)54(73)65-47(50(69)59-28-36-15-10-14-35-13-4-5-16-39(35)36)31-75-76-32-48(64-49(68)41(57)25-33-11-2-1-3-12-33)55(74)61-44(26-34-20-22-38(67)23-21-34)52(71)62-45(53(72)60-43)27-37-29-58-42-18-7-6-17-40(37)42/h1-7,10-18,20-23,29,41,43-48,58,66-67H,8-9,19,24-28,30-32,56-57H2,(H,59,69)(H,60,72)(H,61,74)(H,62,71)(H,63,70)(H,64,68)(H,65,73)

>  <InChI Key>
GWJANPFAIFAIBQ-UHFFFAOYSA-N

