
 CHEMBL438022

151158  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438022

>  <PubChem CID>
44304522

>  <Formula>
C63H71N7O10

>  <Molecular Weight>
1086.300000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1R)-2-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)-2-oxoethyl]amino]-4-oxobutanoic acid

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C6C7=CC=CC=C7CCC8=CC=CC=C68)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C6C7=CC=CC=C7CCC8=CC=CC=C68)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C63H71N7O10/c1-6-36(4)55(60(76)68-51(63(79)80)32-42-34-64-48-26-16-15-21-43(42)48)69-62(78)57(54-46-24-13-9-19-40(46)29-30-41-20-10-14-25-47(41)54)70-59(75)50(33-52(72)73)66-58(74)49(31-35(2)3)67-61(77)56(65-37(5)71)53-44-22-11-7-17-38(44)27-28-39-18-8-12-23-45(39)53/h7-26,34-36,49-51,53-57,64H,6,27-33H2,1-5H3,(H,65,71)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,70,75)(H,72,73)(H,79,80)/t36-,49-,50-,51-,55-,56+,57+/m0/s1

>  <InChI Key>
FNYSCZZQIABJEM-FXEOECAFSA-N

