
 CHEMBL501579

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

>  <Chemical Name>
CHEMBL501579

>  <PubChem CID>
44574147

>  <Formula>
C56H70N10O10S2

>  <Molecular Weight>
1107.356000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-phenylpropanoyl]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>
2.1

>  <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=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)CCCN)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/C56H70N10O10S2/c1-32(2)46(55(75)76)65-53(73)45-31-77-78-56(3,4)47(66-48(68)39(58)26-33-14-7-5-8-15-33)54(74)63-43(27-34-16-9-6-10-17-34)50(70)62-44(29-36-30-59-40-19-12-11-18-38(36)40)52(72)60-41(20-13-25-57)49(69)61-42(51(71)64-45)28-35-21-23-37(67)24-22-35/h5-12,14-19,21-24,30,32,39,41-47,59,67H,13,20,25-29,31,57-58H2,1-4H3,(H,60,72)(H,61,69)(H,62,70)(H,63,74)(H,64,71)(H,65,73)(H,66,68)(H,75,76)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1

>  <InChI Key>
GYCUZIHFIHIAHM-UVTBRFMXSA-N

