
 CHEMBL3144541

113116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144541

>  <PubChem CID>
14991564

>  <Formula>
C43H53N7O10

>  <Molecular Weight>
827.936000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)CC3=CC=C(C=C3)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)CC3=CC=C(C=C3)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/C43H53N7O10/c1-43(2,3)60-42(59)50-34(23-28-25-46-31-14-8-7-13-30(28)31)40(57)47-32(15-9-10-20-45-36(52)22-27-16-18-29(51)19-17-27)39(56)49-35(24-37(53)54)41(58)48-33(38(44)55)21-26-11-5-4-6-12-26/h4-8,11-14,16-19,25,32-35,46,51H,9-10,15,20-24H2,1-3H3,(H2,44,55)(H,45,52)(H,47,57)(H,48,58)(H,49,56)(H,50,59)(H,53,54)/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
CTFIFDUMDISFNQ-BBACVFHCSA-N

