
 CHEMBL428281

148153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL428281

>  <PubChem CID>
44368630

>  <Formula>
C57H69N9O11S2

>  <Molecular Weight>
1120.351000

>  <IUPAC Name>
(4R,7S,10R,13S,19S,22R,25R)-25-amino-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)N)C(=O)O)CC4=CC=CC=C4)C(C)O)CCCCN)C5=CC6=CC=CC=C6C=C5

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CCCCN)[C@@H](C)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C57H69N9O11S2/c1-33(39-23-22-38-17-9-10-18-40(38)30-39)48-55(74)60-43(19-11-12-26-58)51(70)66-49(34(2)67)56(75)63-45(28-36-15-7-4-8-16-36)53(72)64-47(57(76)77)32-79-78-31-42(59)50(69)61-44(27-35-13-5-3-6-14-35)52(71)62-46(54(73)65-48)29-37-20-24-41(68)25-21-37/h3-10,13-18,20-25,30,33-34,42-49,67-68H,11-12,19,26-29,31-32,58-59H2,1-2H3,(H,60,74)(H,61,69)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H,66,70)(H,76,77)/t33-,34+,42-,43-,44+,45-,46-,47-,48?,49+/m0/s1

>  <InChI Key>
BCXQZFAVVLDMBN-RRPPXVGESA-N

