
 CHEMBL412189

145152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412189

>  <PubChem CID>
44324711

>  <Formula>
C60H64N10O11

>  <Molecular Weight>
1101.231000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]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>
3.5

>  <Hydrogen Bond Donors>
13

>  <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=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(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=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](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C60H64N10O11/c1-33(2)53(70-58(78)50(28-38-32-64-46-19-11-8-16-42(38)46)67-55(75)47(24-35-20-22-39(71)23-21-35)65-54(74)43(61)29-52(72)73)59(79)68-49(27-37-31-63-45-18-10-7-15-41(37)45)56(76)66-48(26-36-30-62-44-17-9-6-14-40(36)44)57(77)69-51(60(80)81)25-34-12-4-3-5-13-34/h3-23,30-33,43,47-51,53,62-64,71H,24-29,61H2,1-2H3,(H,65,74)(H,66,76)(H,67,75)(H,68,79)(H,69,77)(H,70,78)(H,72,73)(H,80,81)/t43-,47-,48+,49+,50+,51-,53-/m0/s1

>  <InChI Key>
DNUSSGXYBREKAM-RANNHXKVSA-N

