
 CHEMBL15032

103106  0  0  0  0  0  0  0  0999 V2000
    8.9054    2.1317    7.0270 C   0  0  0  0  0
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    9.9464    8.1589    4.4487 H   0  0  0  0  0
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    9.1589    8.1567   -4.7875 H   0  0  0  0  0
   10.6709    9.1090   -3.1069 H   0  0  0  0  0
    8.8701    6.4998   -6.3023 H   0  0  0  0  0
   16.0556   10.7213   -4.7543 H   0  0  0  0  0
   16.6676    9.4342   -3.8160 H   0  0  0  0  0
   17.8752    9.8435   -1.6832 H   0  0  0  0  0
   19.2064   11.4494   -0.3789 H   0  0  0  0  0
   19.0604   13.8806   -0.8594 H   0  0  0  0  0
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   14.2160   13.9455   -7.3114 H   0  0  0  0  0
   13.5950   15.7048   -5.6767 H   0  0  0  0  0
   13.0300   15.0843   -3.3418 H   0  0  0  0  0
   13.0975   12.7135   -2.6320 H   0  0  0  0  0
  1  2  1  0  0  0
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 54103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL15032

>  <PubChem CID>
44270104

>  <Formula>
C42H49N5O7

>  <Molecular Weight>
735.882000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C42H49N5O7/c1-29(2)22-36(42(53)54)46-40(51)35(23-30-12-6-3-7-13-30)45-39(50)26-43-38(49)25-44-41(52)37(24-31-18-20-34(48)21-19-31)47(27-32-14-8-4-9-15-32)28-33-16-10-5-11-17-33/h3-21,29,35-37,48H,22-28H2,1-2H3,(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t35-,36-,37-/m0/s1

>  <InChI Key>
CFOIEAVNWPDREA-FSEITFBQSA-N

