
 CHEMBL263186

137142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263186

>  <PubChem CID>
44304521

>  <Formula>
C55H65N7O10

>  <Molecular Weight>
984.164000

>  <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]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C55H65N7O10/c1-6-31(3)47(52(68)60-44(55(71)72)28-37-30-56-41-24-16-15-21-38(37)41)62-53(69)48(32(4)7-2)61-51(67)43(29-45(64)65)58-50(66)42(27-34-17-9-8-10-18-34)59-54(70)49(57-33(5)63)46-39-22-13-11-19-35(39)25-26-36-20-12-14-23-40(36)46/h8-24,30-32,42-44,46-49,56H,6-7,25-29H2,1-5H3,(H,57,63)(H,58,66)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H,64,65)(H,71,72)/t31-,32-,42-,43-,44-,47-,48-,49+/m0/s1

>  <InChI Key>
AZIKMAUKISIWPM-YJPGHSHVSA-N

