
 CHEMBL268112

166172  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268112

>  <PubChem CID>
16135578

>  <Formula>
C67H79N11O9

>  <Molecular Weight>
1182.437000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CC=CC=C7)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H](CC7=CC=CC=C7)N

>  <InChI Std. ID>
InChI=1S/C67H79N11O9/c1-42(2)59(67(87)77-57(38-46-25-13-6-14-26-46)63(83)73-54(60(70)80)36-44-21-9-4-10-22-44)78-62(82)53(29-17-18-34-68)72-66(86)58(40-48-41-71-52-28-16-15-27-50(48)52)76-65(85)56(39-47-30-32-49(79)33-31-47)75-64(84)55(37-45-23-11-5-12-24-45)74-61(81)51(69)35-43-19-7-3-8-20-43/h3-16,19-28,30-33,41-42,51,53-59,71,79H,17-18,29,34-40,68-69H2,1-2H3,(H2,70,80)(H,72,86)(H,73,83)(H,74,81)(H,75,84)(H,76,85)(H,77,87)(H,78,82)/t51-,53+,54-,55+,56+,57+,58-,59+/m1/s1

>  <InChI Key>
CTEJKVVIDWXBLP-WBIJPJKZSA-N

