
 BDBM84620

146151  0  0  0  0  0  0  0  0999 V2000
    7.3482    2.5761   -6.9355 C   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM84620

>  <PubChem CID>
57339786

>  <Formula>
C54H70N10O10S2

>  <Molecular Weight>
1083.334000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)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=CC6=CC=CC=C65)N)C(=O)NC(CO)C(C)O

>  <Isomeric SMILES>
CC(C)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=CC6=CC=CC=C65)N)C(=O)NC(CO)C(C)O

>  <InChI Std. ID>
InChI=1S/C54H70N10O10S2/c1-30(2)47-54(74)63-46(53(73)61-44(27-65)31(3)66)29-76-75-28-45(62-48(68)39(56)24-34-13-10-12-33-11-4-5-14-37(33)34)52(72)59-42(23-32-18-20-36(67)21-19-32)50(70)60-43(25-35-26-57-40-16-7-6-15-38(35)40)51(71)58-41(49(69)64-47)17-8-9-22-55/h4-7,10-16,18-21,26,30-31,39,41-47,57,65-67H,8-9,17,22-25,27-29,55-56H2,1-3H3,(H,58,71)(H,59,72)(H,60,70)(H,61,73)(H,62,68)(H,63,74)(H,64,69)

>  <InChI Key>
CWNNRQPIBSUEOD-UHFFFAOYSA-N

