
 CHEMBL318221

 74 75  0  0  0  0  0  0  0  0999 V2000
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    3.4887    5.3344    0.0914 H   0  0  0  0  0
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    3.0588    3.1250    1.1619 H   0  0  0  0  0
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    5.9374   -0.1437   -3.0061 H   0  0  0  0  0
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    7.5886    4.9414    3.3442 H   0  0  0  0  0
    6.2877    6.0662    2.9835 H   0  0  0  0  0
   10.1681    5.8972    3.2196 H   0  0  0  0  0
   11.1533    8.0980    2.5526 H   0  0  0  0  0
   10.3642   10.5340    1.4091 H   0  0  0  0  0
    8.3451   11.7043    0.5482 H   0  0  0  0  0
    6.1434   10.5862    0.5638 H   0  0  0  0  0
    5.9065    8.2762    1.4242 H   0  0  0  0  0
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    8.9826    5.3957   -3.3881 H   0  0  0  0  0
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   10.1413    6.4699   -2.6148 H   0  0  0  0  0
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   10.6820    2.7843   -3.6116 H   0  0  0  0  0
    9.0611    2.9100   -2.9205 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL318221

>  <PubChem CID>
44326760

>  <Formula>
C26H36N4O8

>  <Molecular Weight>
532.594000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C26H36N4O8/c1-14(2)10-18(22(33)29-20(24(35)36)12-21(31)32)28-23(34)19(30-25(37)38-26(3,4)5)11-15-13-27-17-9-7-6-8-16(15)17/h6-9,13-14,18-20,27H,10-12H2,1-5H3,(H,28,34)(H,29,33)(H,30,37)(H,31,32)(H,35,36)/t18-,19-,20-/m0/s1

>  <InChI Key>
AUCWFRJADHPBDA-UFYCRDLUSA-N

