
 CHEMBL268563

149156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268563

>  <PubChem CID>
44324665

>  <Formula>
C61H67N11O10

>  <Molecular Weight>
1114.274000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C61H67N11O10/c1-34(2)54(72-59(79)51(30-39-33-66-47-19-11-8-16-43(39)47)69-56(76)48(26-36-20-22-40(73)23-21-36)67-55(75)44(62)24-25-53(63)74)60(80)70-50(29-38-32-65-46-18-10-7-15-42(38)46)57(77)68-49(28-37-31-64-45-17-9-6-14-41(37)45)58(78)71-52(61(81)82)27-35-12-4-3-5-13-35/h3-23,31-34,44,48-52,54,64-66,73H,24-30,62H2,1-2H3,(H2,63,74)(H,67,75)(H,68,77)(H,69,76)(H,70,80)(H,71,78)(H,72,79)(H,81,82)/t44-,48-,49+,50+,51+,52-,54-/m0/s1

>  <InChI Key>
DPCYSTRBJWCXEG-CDHITXBCSA-N

