
 CHEMBL439287

149157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439287

>  <PubChem CID>
44324698

>  <Formula>
C62H65N11O11

>  <Molecular Weight>
1140.268000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
12

>  <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=CNC6=CC=CC=C65)C(=O)O)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CC(=O)O)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=CNC6=CC=CC=C65)C(=O)O)NC(=O)[C@@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C62H65N11O11/c1-33(2)55(73-60(81)52(26-37-31-66-47-17-9-5-13-42(37)47)70-57(78)49(23-34-19-21-39(74)22-20-34)68-56(77)44(63)28-54(75)76)61(82)71-51(25-36-30-65-46-16-8-4-12-41(36)46)58(79)69-50(24-35-29-64-45-15-7-3-11-40(35)45)59(80)72-53(62(83)84)27-38-32-67-48-18-10-6-14-43(38)48/h3-22,29-33,44,49-53,55,64-67,74H,23-28,63H2,1-2H3,(H,68,77)(H,69,79)(H,70,78)(H,71,82)(H,72,80)(H,73,81)(H,75,76)(H,83,84)/t44-,49-,50+,51+,52+,53+,55-/m0/s1

>  <InChI Key>
IFEQRVFNHZESHM-IHDKKPDCSA-N

