
 CHEMBL3144551

115118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144551

>  <PubChem CID>
90663982

>  <Formula>
C44H53N7O11

>  <Molecular Weight>
855.946000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)C=CC3=CC(=C(C=C3)O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)/C=C\C3=CC(=C(C=C3)O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C44H53N7O11/c1-44(2,3)62-43(61)51-33(23-28-25-47-30-14-8-7-13-29(28)30)41(59)48-31(15-9-10-20-46-37(54)19-17-27-16-18-35(52)36(53)22-27)40(58)50-34(24-38(55)56)42(60)49-32(39(45)57)21-26-11-5-4-6-12-26/h4-8,11-14,16-19,22,25,31-34,47,52-53H,9-10,15,20-21,23-24H2,1-3H3,(H2,45,57)(H,46,54)(H,48,59)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/b19-17-/t31-,32-,33-,34-/m0/s1

>  <InChI Key>
BXTKXZUUFDISLZ-XDSWIXQKSA-N

