
 BDBM82255

147153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82255

>  <PubChem CID>
57339550

>  <Formula>
C57H69N11O8S2

>  <Molecular Weight>
1100.368000

>  <IUPAC Name>
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(3-aminopropyl)-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>
3.7

>  <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)CCCN)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)CCCN)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/C57H69N11O8S2/c58-26-9-8-20-45-53(72)63-46(21-11-27-59)54(73)68-49(52(71)62-31-38-16-10-15-37-14-4-5-17-41(37)38)33-77-78-34-50(67-51(70)43(60)28-35-12-2-1-3-13-35)57(76)65-47(29-36-22-24-40(69)25-23-36)55(74)66-48(56(75)64-45)30-39-32-61-44-19-7-6-18-42(39)44/h1-7,10,12-19,22-25,32,43,45-50,61,69H,8-9,11,20-21,26-31,33-34,58-60H2,(H,62,71)(H,63,72)(H,64,75)(H,65,76)(H,66,74)(H,67,70)(H,68,73)

>  <InChI Key>
MTTNNTITUTWIRW-UHFFFAOYSA-N

