
 CHEMBL267409

132138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267409

>  <PubChem CID>
44324701

>  <Formula>
C53H58N10O11

>  <Molecular Weight>
1011.106000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-(carboxymethylamino)-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>
1.6

>  <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)NCC(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)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)NCC(=O)O)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C53H58N10O11/c1-28(2)47(63-52(73)44(22-32-26-57-40-14-8-5-11-36(32)40)61-50(71)41(19-29-15-17-33(64)18-16-29)59-48(69)37(54)23-45(65)66)53(74)62-43(21-31-25-56-39-13-7-4-10-35(31)39)51(72)60-42(49(70)58-27-46(67)68)20-30-24-55-38-12-6-3-9-34(30)38/h3-18,24-26,28,37,41-44,47,55-57,64H,19-23,27,54H2,1-2H3,(H,58,70)(H,59,69)(H,60,72)(H,61,71)(H,62,74)(H,63,73)(H,65,66)(H,67,68)/t37-,41-,42+,43+,44+,47-/m0/s1

>  <InChI Key>
KYJHQSMYCIORJD-JXTWLXLKSA-N

