
 CHEMBL163769

107108  0  0  0  0  0  0  0  0999 V2000
    2.7079    2.1056   -3.2837 C   0  0  0  0  0
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   11.4915    4.8064   -1.8086 H   0  0  0  0  0
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   13.2461    3.8202    2.2651 H   0  0  0  0  0
   12.2105    6.0776    4.0873 H   0  0  0  0  0
   13.0896    6.3337    2.5741 H   0  0  0  0  0
   13.8952    5.5651    3.9496 H   0  0  0  0  0
   11.2529    3.0453    4.1081 H   0  0  0  0  0
   13.6135    1.4297    6.3870 H   0  0  0  0  0
   10.6840    2.3159    6.0455 H   0  0  0  0  0
   11.8208    3.0181    7.1632 H   0  0  0  0  0
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    9.7919    0.0253    6.3694 H   0  0  0  0  0
   10.7808   -1.8916   11.1688 H   0  0  0  0  0
   11.7738    0.7092    4.2054 H   0  0  0  0  0
   13.3150    0.2227    4.4125 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL163769

>  <PubChem CID>
44378587

>  <Formula>
C35H54N8O10

>  <Molecular Weight>
746.863000

>  <IUPAC Name>
(3S)-3-[[1-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C1(CCCCC1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NC1(CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C35H54N8O10/c1-18(2)27(32(51)38-17-25(37)45)42-33(52)28(19(3)4)41-31(50)24(16-26(46)47)40-34(53)35(13-7-6-8-14-35)43-29(48)20(5)39-30(49)23(36)15-21-9-11-22(44)12-10-21/h9-12,18-20,23-24,27-28,44H,6-8,13-17,36H2,1-5H3,(H2,37,45)(H,38,51)(H,39,49)(H,40,53)(H,41,50)(H,42,52)(H,43,48)(H,46,47)/t20-,23-,24-,27-,28-/m0/s1

>  <InChI Key>
BAPCQJRIYSCLRO-HFQUQZICSA-N

