
 CHEMBL3349506

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

>  <Chemical Name>
CHEMBL3349506

>  <PubChem CID>
16148220

>  <Formula>
C66H78ClN11O10

>  <Molecular Weight>
1220.867000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@H](CC6=CC7=CC=CC=C7C=C6)N)O

>  <InChI Std. ID>
InChI=1S/C66H78ClN11O10/c1-38(2)57(66(88)76-55(33-40-13-5-4-6-14-40)65(87)78-58(39(3)79)59(70)81)77-61(83)52(19-11-12-30-68)72-64(86)56(36-46-37-71-51-18-10-9-17-49(46)51)75-63(85)54(35-42-23-28-48(80)29-24-42)74-62(84)53(34-41-21-26-47(67)27-22-41)73-60(82)50(69)32-43-20-25-44-15-7-8-16-45(44)31-43/h4-10,13-18,20-29,31,37-39,50,52-58,71,79-80H,11-12,19,30,32-36,68-69H2,1-3H3,(H2,70,81)(H,72,86)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,83)(H,78,87)/t39-,50+,52+,53-,54+,55+,56-,57+,58+/m1/s1

>  <InChI Key>
BQQAFUIHJKWSBW-MERDQZKQSA-N

