
 CHEMBL1165797

184189  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165797

>  <PubChem CID>
16150656

>  <Formula>
C66H86N14O16S2

>  <Molecular Weight>
1395.616000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-13-(1H-indol-3-ylmethyl)-7-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC6=CC=CC=C6C=C5)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)N)O

>  <InChI Std. ID>
InChI=1S/C66H86N14O16S2/c1-34(2)54(66(95)96)80-64(93)51-33-98-97-32-50(77-62(91)49(29-53(83)84)73-57(86)36(4)71-65(94)55(37(5)81)79-52(82)31-70-56(85)35(3)68)63(92)75-46(26-38-15-7-6-8-16-38)59(88)76-48(28-42-30-69-44-20-12-11-19-43(42)44)61(90)72-45(21-13-14-24-67)58(87)74-47(60(89)78-51)27-39-22-23-40-17-9-10-18-41(40)25-39/h6-12,15-20,22-23,25,30,34-37,45-51,54-55,69,81H,13-14,21,24,26-29,31-33,67-68H2,1-5H3,(H,70,85)(H,71,94)(H,72,90)(H,73,86)(H,74,87)(H,75,92)(H,76,88)(H,77,91)(H,78,89)(H,79,82)(H,80,93)(H,83,84)(H,95,96)/t35-,36-,37+,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1

>  <InChI Key>
CAFCHMQAPSIABR-AZHSJFBFSA-N

