
 CHEMBL438546

149154  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438546

>  <PubChem CID>
44368354

>  <Formula>
C55H68N12O12S2

>  <Molecular Weight>
1153.341000

>  <IUPAC Name>
(4R,7S,10R,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-19-[(4-aminophenyl)methyl]-22-benzyl-25-(carbamoylamino)-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)N)C(=O)O)CC6=CC=C(C=C6)O)O

>  <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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)N)C(=O)O)CC6=CC=C(C=C6)O)O

>  <InChI Std. ID>
InChI=1S/C55H68N12O12S2/c1-30(68)46-53(76)64-42(25-33-16-20-36(69)21-17-33)50(73)65-45(54(77)78)29-81-80-28-44(66-55(58)79)52(75)62-40(23-31-9-3-2-4-10-31)48(71)61-41(24-32-14-18-35(57)19-15-32)49(72)63-43(26-34-27-59-38-12-6-5-11-37(34)38)51(74)60-39(47(70)67-46)13-7-8-22-56/h2-6,9-12,14-21,27,30,39-46,59,68-69H,7-8,13,22-26,28-29,56-57H2,1H3,(H,60,74)(H,61,71)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,67,70)(H,77,78)(H3,58,66,79)/t30-,39+,40-,41+,42+,43+,44-,45+,46-/m1/s1

>  <InChI Key>
AIPNJSQOAXBDQI-ZPOWECGVSA-N

