
 CHEMBL1163467

169173  0  0  0  0  0  0  0  0999 V2000
    6.2612    4.8737   -0.1350 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1163467

>  <PubChem CID>
10898540

>  <Formula>
C59H79N13O16S2

>  <Molecular Weight>
1290.476000

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

>  <XlogP>
-4.7

>  <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=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CN

>  <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=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CN)O

>  <InChI Std. ID>
InChI=1S/C59H79N13O16S2/c1-30(2)48(59(87)88)72-57(85)45-29-90-89-28-44(69-55(83)43(25-47(76)77)65-50(78)31(3)63-58(86)49(32(4)73)71-46(75)26-61)56(84)67-40(22-33-12-6-5-7-13-33)52(80)68-42(24-35-27-62-38-15-9-8-14-37(35)38)54(82)64-39(16-10-11-21-60)51(79)66-41(53(81)70-45)23-34-17-19-36(74)20-18-34/h5-9,12-15,17-20,27,30-32,39-45,48-49,62,73-74H,10-11,16,21-26,28-29,60-61H2,1-4H3,(H,63,86)(H,64,82)(H,65,78)(H,66,79)(H,67,84)(H,68,80)(H,69,83)(H,70,81)(H,71,75)(H,72,85)(H,76,77)(H,87,88)/t31-,32+,39-,40-,41-,42-,43-,44-,45-,48-,49-/m0/s1

>  <InChI Key>
NUFGTERGVSMPEB-SWFTWZSLSA-N

