
 CHEMBL94448

 85 86  0  0  0  0  0  0  0  0999 V2000
    6.9311    2.4558    3.9501 C   0  0  0  0  0
    5.6229    1.6642    3.9712 C   0  0  0  0  0
    5.4353    1.0538    5.3646 C   0  0  0  0  0
    4.3808    2.5082    3.5960 C   0  0  0  0  0
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    2.9644    3.5585    1.7854 C   0  0  0  0  0
    2.4814    4.5510    2.3256 O   0  0  0  0  0
    2.3402    2.8904    0.7589 N   0  0  0  0  0
    1.0673    3.3591    0.1897 C   0  0  0  0  0
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   -1.0688    4.5498   -1.2205 O   0  0  0  0  0
    0.2549    5.8079   -2.5399 N   0  0  0  0  0
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    0.8534    1.4717   -1.3517 O   0  0  0  0  0
   -0.7304    1.7633    0.1997 O   0  0  0  0  0
    5.2490    4.1892    1.9772 N   0  0  0  0  0
    6.2153    4.2151    1.0015 C   0  0  0  0  0
    6.3948    3.2471    0.2562 O   0  0  0  0  0
    7.0838    5.4962    0.8953 C   0  0  0  0  0
    7.5708    5.9554    2.2823 C   0  0  0  0  0
    8.4184    7.1905    2.2650 C   0  0  0  0  0
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   10.1917    8.5303    2.0976 N   0  0  0  0  0
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    8.2050    5.0922    0.0363 N   0  0  0  0  0
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    8.3873    7.0030   -1.2317 O   0  0  0  0  0
    9.9013    5.1433   -1.7052 C   0  0  0  0  0
    9.2744    4.3249   -2.8288 C   0  0  0  0  0
   10.8925    6.0533   -2.2438 N   0  0  0  0  0
   11.8944    6.5622   -1.4766 C   0  0  0  0  0
   12.0952    6.2877   -0.3066 O   0  0  0  0  0
   12.6105    7.4248   -2.2290 O   0  0  0  0  0
   13.6458    8.2599   -1.6518 C   0  0  0  0  0
   14.3049    8.9544   -2.8535 C   0  0  0  0  0
   12.9937    9.3161   -0.7564 C   0  0  0  0  0
   14.7258    7.4686   -0.9040 C   0  0  0  0  0
    7.2566    2.6505    2.9262 H   0  0  0  0  0
    7.7418    1.8951    4.4282 H   0  0  0  0  0
    6.8291    3.4117    4.4743 H   0  0  0  0  0
    5.7143    0.8354    3.2574 H   0  0  0  0  0
    5.3358    1.8323    6.1285 H   0  0  0  0  0
    6.2922    0.4256    5.6330 H   0  0  0  0  0
    4.5412    0.4232    5.3989 H   0  0  0  0  0
    4.2749    3.3413    4.3030 H   0  0  0  0  0
    3.4927    1.8764    3.7364 H   0  0  0  0  0
    4.6449    2.2279    1.4665 H   0  0  0  0  0
    2.8573    2.1957    0.2277 H   0  0  0  0  0
    0.4372    3.7587    0.9927 H   0  0  0  0  0
    1.9926    4.0401   -1.6536 H   0  0  0  0  0
    1.8236    5.2949   -0.4175 H   0  0  0  0  0
    1.1683    6.1248   -2.8349 H   0  0  0  0  0
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    4.9303    5.0564    2.3986 H   0  0  0  0  0
    6.5013    6.2766    0.3938 H   0  0  0  0  0
    8.1414    5.1456    2.7573 H   0  0  0  0  0
    6.7156    6.1399    2.9437 H   0  0  0  0  0
   10.5026    6.4350    1.8999 H   0  0  0  0  0
   11.1413    8.8414    1.9532 H   0  0  0  0  0
    9.9716   11.3590    2.3797 H   0  0  0  0  0
    7.7687   12.4171    2.8469 H   0  0  0  0  0
    5.7336   11.0354    3.0594 H   0  0  0  0  0
    5.8463    8.5749    2.8075 H   0  0  0  0  0
    8.4612    4.1114    0.0827 H   0  0  0  0  0
   10.4121    4.4698   -1.0056 H   0  0  0  0  0
    8.7789    4.9751   -3.5597 H   0  0  0  0  0
    8.5222    3.6279   -2.4451 H   0  0  0  0  0
   10.0369    3.7483   -3.3622 H   0  0  0  0  0
   10.6724    6.6001   -3.0639 H   0  0  0  0  0
   14.7870    8.2190   -3.5094 H   0  0  0  0  0
   15.0620    9.6811   -2.5394 H   0  0  0  0  0
   13.5583    9.4710   -3.4671 H   0  0  0  0  0
   12.5845    8.8646    0.1522 H   0  0  0  0  0
   12.1541    9.7966   -1.2721 H   0  0  0  0  0
   13.7081   10.0889   -0.4565 H   0  0  0  0  0
   14.3464    7.0145    0.0158 H   0  0  0  0  0
   15.5608    8.1178   -0.6164 H   0  0  0  0  0
   15.1161    6.6544   -1.5239 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94448

>  <PubChem CID>
44326986

>  <Formula>
C29H42N6O8

>  <Molecular Weight>
602.689000

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

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H42N6O8/c1-15(2)11-20(25(38)35-22(27(40)41)13-23(30)36)34-26(39)21(12-17-14-31-19-10-8-7-9-18(17)19)33-24(37)16(3)32-28(42)43-29(4,5)6/h7-10,14-16,20-22,31H,11-13H2,1-6H3,(H2,30,36)(H,32,42)(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t16-,20-,21-,22-/m0/s1

>  <InChI Key>
MFHPUUTXUOUZBD-KPQYALRZSA-N

