
 CHEMBL412621

146153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412621

>  <PubChem CID>
44324613

>  <Formula>
C60H64N10O12

>  <Molecular Weight>
1117.230000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)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>
3.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <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=C(C=C5)O)C(=O)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CC=C(C=C8)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=CC=C(C=C5)O)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](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C60H64N10O12/c1-32(2)53(70-58(79)50(27-37-31-64-46-14-8-5-11-42(37)46)67-55(76)47(23-33-15-19-38(71)20-16-33)65-54(75)43(61)28-52(73)74)59(80)68-49(26-36-30-63-45-13-7-4-10-41(36)45)56(77)66-48(25-35-29-62-44-12-6-3-9-40(35)44)57(78)69-51(60(81)82)24-34-17-21-39(72)22-18-34/h3-22,29-32,43,47-51,53,62-64,71-72H,23-28,61H2,1-2H3,(H,65,75)(H,66,77)(H,67,76)(H,68,80)(H,69,78)(H,70,79)(H,73,74)(H,81,82)/t43-,47-,48+,49+,50+,51-,53-/m0/s1

>  <InChI Key>
BQXKNSNMZOPNLD-RANNHXKVSA-N

