
 CHEMBL504097

151156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL504097

>  <PubChem CID>
44574146

>  <Formula>
C57H72N10O10S2

>  <Molecular Weight>
1121.383000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([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)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)N)(C)C

>  <InChI Std. ID>
InChI=1S/C57H72N10O10S2/c1-33(2)47(56(76)77)66-54(74)46-32-78-79-57(3,4)48(67-49(69)40(59)27-34-15-7-5-8-16-34)55(75)64-44(28-35-17-9-6-10-18-35)51(71)63-45(30-37-31-60-41-20-12-11-19-39(37)41)53(73)61-42(21-13-14-26-58)50(70)62-43(52(72)65-46)29-36-22-24-38(68)25-23-36/h5-12,15-20,22-25,31,33,40,42-48,60,68H,13-14,21,26-30,32,58-59H2,1-4H3,(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,69)(H,76,77)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
FMTFMWIPJWCITH-KDXYNCTASA-N

