
 CHEMBL331198

102106  0  0  0  0  0  0  0  0999 V2000
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    6.2416    5.4079   -5.2158 H   0  0  0  0  0
    9.7424    9.4864   -3.6327 H   0  0  0  0  0
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   11.8102   13.3608   -6.6958 H   0  0  0  0  0
   12.3413   14.2564   -5.2665 H   0  0  0  0  0
   11.4138   15.0782   -6.5815 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL331198

>  <PubChem CID>
44344535

>  <Formula>
C42H47N5O8

>  <Molecular Weight>
749.865000

>  <IUPAC Name>
(3R)-3-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NC(CC(=O)O)C(=O)NCCC5=CC=CC=C5OC

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC4=CC=CC=C4C=C3)C(=O)N[C@H](CC(=O)O)C(=O)NCCC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C42H47N5O8/c1-42(2,3)55-41(53)47-34(23-30-25-44-32-15-9-8-14-31(30)32)40(52)45-33(22-26-17-18-27-11-5-6-13-29(27)21-26)39(51)46-35(24-37(48)49)38(50)43-20-19-28-12-7-10-16-36(28)54-4/h5-18,21,25,33-35,44H,19-20,22-24H2,1-4H3,(H,43,50)(H,45,52)(H,46,51)(H,47,53)(H,48,49)/t33-,34+,35-/m1/s1

>  <InChI Key>
BILNSZDVZCHXSZ-GVBYMILNSA-N

