
 CHEMBL262947

138143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL262947

>  <PubChem CID>
44305001

>  <Formula>
C55H65N7O11

>  <Molecular Weight>
1000.163000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C55H65N7O11/c1-6-31(4)48(53(70)61-45(55(72)73)27-36-29-56-41-18-12-11-15-38(36)41)62-52(69)43(26-33-19-23-37(64)24-20-33)58-51(68)44(28-46(65)66)59-50(67)42(25-30(2)3)60-54(71)49(57-32(5)63)47-39-16-9-7-13-34(39)21-22-35-14-8-10-17-40(35)47/h7-20,23-24,29-31,42-45,47-49,56,64H,6,21-22,25-28H2,1-5H3,(H,57,63)(H,58,68)(H,59,67)(H,60,71)(H,61,70)(H,62,69)(H,65,66)(H,72,73)/t31-,42-,43-,44-,45-,48-,49+/m0/s1

>  <InChI Key>
FLFQIOODUBCWTQ-VPPPNRNZSA-N

