
 CHEMBL504723

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

>  <Chemical Name>
CHEMBL504723

>  <PubChem CID>
44574149

>  <Formula>
C56H69ClN10O10S2

>  <Molecular Weight>
1141.798000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(3-aminopropyl)-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>
2.7

>  <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)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)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)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)Cl)N)(C)C

>  <InChI Std. ID>
InChI=1S/C56H69ClN10O10S2/c1-31(2)46(55(76)77)66-53(74)45-30-78-79-56(3,4)47(67-48(69)39(59)25-33-16-20-36(57)21-17-33)54(75)64-43(26-32-11-6-5-7-12-32)50(71)63-44(28-35-29-60-40-14-9-8-13-38(35)40)52(73)61-41(15-10-24-58)49(70)62-42(51(72)65-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,60,68H,10,15,24-28,30,58-59H2,1-4H3,(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1

>  <InChI Key>
LOAJDYBYHAIVSP-UVTBRFMXSA-N

