
 CHEMBL441181

132137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL441181

>  <PubChem CID>
44324533

>  <Formula>
C50H60N10O11S

>  <Molecular Weight>
1009.149000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]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-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
13

>  <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(CCSC)C(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)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](CCSC)C(=O)O)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C50H60N10O11S/c1-26(2)43(60-47(67)40(20-29-24-54-36-15-9-6-12-32(29)36)57-48(68)41(25-61)59-44(64)33(51)21-42(62)63)49(69)58-39(19-28-23-53-35-14-8-5-11-31(28)35)46(66)56-38(45(65)55-37(50(70)71)16-17-72-3)18-27-22-52-34-13-7-4-10-30(27)34/h4-15,22-24,26,33,37-41,43,52-54,61H,16-21,25,51H2,1-3H3,(H,55,65)(H,56,66)(H,57,68)(H,58,69)(H,59,64)(H,60,67)(H,62,63)(H,70,71)/t33-,37-,38+,39+,40+,41-,43-/m0/s1

>  <InChI Key>
FAIJOLLBIRKGMK-YNYTUOIJSA-N

