
 (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

103105  0  0  0  0  0  0  0  0999 V2000
   13.3349   11.6486   -0.8037 C   0  0  0  0  0
   12.3522   10.5381   -1.1619 C   0  0  0  0  0
   12.8763    9.1930   -0.6517 C   0  0  0  0  0
   10.9559   10.8478   -0.6045 C   0  0  0  0  0
   10.0296    9.8319   -1.0157 O   0  0  0  0  0
    9.4350   10.0075   -2.2235 C   0  0  0  0  0
    9.5679   10.9822   -2.9447 O   0  0  0  0  0
    8.6817    8.9263   -2.5873 N   0  0  0  0  0
    8.5857    7.6899   -1.8311 C   0  0  0  0  0
    9.8150    6.8062   -2.0313 C   0  0  0  0  0
   10.0425    5.8737   -0.8592 C   0  0  0  0  0
    9.2398    5.7245    0.0545 O   0  0  0  0  0
   11.2610    5.2236   -0.9103 N   0  0  0  0  0
   11.5958    4.1366    0.0246 C   0  0  0  0  0
   11.3291    2.7354   -0.5568 C   0  0  0  0  0
    9.8974    2.4541   -0.8971 C   0  0  0  0  0
    8.9499    1.8994   -0.0581 C   0  0  0  0  0
    7.7712    1.7947   -0.7477 N   0  0  0  0  0
    7.9262    2.2673   -2.0294 C   0  0  0  0  0
    7.0003    2.3572   -3.0757 C   0  0  0  0  0
    7.4435    2.8915   -4.2892 C   0  0  0  0  0
    8.7621    3.3074   -4.4505 C   0  0  0  0  0
    9.6772    3.1990   -3.3971 C   0  0  0  0  0
    9.2527    2.6790   -2.1571 C   0  0  0  0  0
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   13.7930    3.2689    0.6460 O   0  0  0  0  0
   13.5145    5.5445    0.6513 N   0  0  0  0  0
   14.9177    5.9271    0.8390 C   0  0  0  0  0
   15.7342    5.0464    1.8037 C   0  0  0  0  0
   15.1137    4.9706    3.1938 C   0  0  0  0  0
   16.1424    3.9767    4.3267 S   0  0  0  0  0
   15.8178    2.3282    3.6447 C   0  0  0  0  0
   15.6206    6.0609   -0.5397 C   0  0  0  0  0
   15.0433    5.8789   -1.6096 O   0  0  0  0  0
   16.9340    6.4750   -0.4703 N   0  0  0  0  0
   17.7857    6.6612   -1.6521 C   0  0  0  0  0
   17.6245    8.0673   -2.2148 C   0  0  0  0  0
   18.0670    8.0960   -3.6454 C   0  0  0  0  0
   17.3908    7.7868   -4.6107 O   0  0  0  0  0
   19.3440    8.4829   -3.7999 O   0  0  0  0  0
   19.2183    6.4023   -1.1352 C   0  0  0  0  0
   20.0433    7.2900   -0.9341 O   0  0  0  0  0
   19.4712    5.0815   -0.8074 N   0  0  0  0  0
   20.7998    4.6605   -0.3380 C   0  0  0  0  0
   20.7442    3.2641    0.3026 C   0  0  0  0  0
   22.0777    2.8129    0.8556 C   0  0  0  0  0
   22.9320    2.0217    0.0729 C   0  0  0  0  0
   24.1895    1.6478    0.5476 C   0  0  0  0  0
   24.6040    2.0532    1.8129 C   0  0  0  0  0
   23.7596    2.8291    2.6059 C   0  0  0  0  0
   22.5018    3.2090    2.1302 C   0  0  0  0  0
   21.7241    4.6722   -1.5692 C   0  0  0  0  0
   21.7397    3.7951   -2.4284 O   0  0  0  0  0
   22.4304    5.8324   -1.7406 N   0  0  0  0  0
   12.9862   12.6155   -1.1802 H   0  0  0  0  0
   14.3174   11.4506   -1.2458 H   0  0  0  0  0
   13.4624   11.7307    0.2808 H   0  0  0  0  0
   12.2841   10.4696   -2.2548 H   0  0  0  0  0
   13.0409    9.2135    0.4307 H   0  0  0  0  0
   13.8252    8.9406   -1.1358 H   0  0  0  0  0
   12.1763    8.3828   -0.8633 H   0  0  0  0  0
   10.6060   11.8418   -0.9101 H   0  0  0  0  0
   10.9717   10.8418    0.4915 H   0  0  0  0  0
    8.2580    8.9963   -3.5049 H   0  0  0  0  0
    7.6856    7.1681   -2.1721 H   0  0  0  0  0
    8.4364    7.9516   -0.7772 H   0  0  0  0  0
   10.7145    7.4139   -2.1659 H   0  0  0  0  0
    9.6955    6.2110   -2.9431 H   0  0  0  0  0
   11.8296    5.3109   -1.7452 H   0  0  0  0  0
   11.0138    4.2705    0.9456 H   0  0  0  0  0
   11.6598    1.9746    0.1638 H   0  0  0  0  0
   11.9468    2.5851   -1.4518 H   0  0  0  0  0
    9.0125    1.5724    0.9713 H   0  0  0  0  0
    6.9097    1.4234   -0.3742 H   0  0  0  0  0
    5.9742    2.0265   -2.9552 H   0  0  0  0  0
    6.7475    2.9771   -5.1203 H   0  0  0  0  0
    9.0878    3.7146   -5.4046 H   0  0  0  0  0
   10.7044    3.5178   -3.5382 H   0  0  0  0  0
   12.8978    6.2548    0.2683 H   0  0  0  0  0
   14.8763    6.9450    1.2487 H   0  0  0  0  0
   16.7458    5.4583    1.9072 H   0  0  0  0  0
   15.8795    4.0515    1.3710 H   0  0  0  0  0
   14.1019    4.5570    3.1777 H   0  0  0  0  0
   15.0490    5.9779    3.6183 H   0  0  0  0  0
   16.2083    1.5753    4.3345 H   0  0  0  0  0
   16.3208    2.2022    2.6830 H   0  0  0  0  0
   14.7435    2.1648    3.5263 H   0  0  0  0  0
   17.3212    6.7705    0.4187 H   0  0  0  0  0
   17.5296    5.9003   -2.3995 H   0  0  0  0  0
   18.1706    8.8249   -1.6413 H   0  0  0  0  0
   16.5745    8.3848   -2.2017 H   0  0  0  0  0
   19.4928    8.4686   -4.7697 H   0  0  0  0  0
   18.8655    4.3700   -1.2022 H   0  0  0  0  0
   21.1581    5.3970    0.3925 H   0  0  0  0  0
   20.3782    2.5213   -0.4187 H   0  0  0  0  0
   20.0065    3.2615    1.1166 H   0  0  0  0  0
   22.6305    1.7050   -0.9245 H   0  0  0  0  0
   24.8460    1.0465   -0.0758 H   0  0  0  0  0
   25.5862    1.7668    2.1801 H   0  0  0  0  0
   24.0843    3.1423    3.5946 H   0  0  0  0  0
   21.8603    3.8183    2.7631 H   0  0  0  0  0
   22.0438    6.6879   -1.3441 H   0  0  0  0  0
   22.9305    5.9269   -2.6139 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <PubChem CID>
444007

>  <Formula>
C37H49N7O9S

>  <Molecular Weight>
767.899000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)COC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N

>  <Isomeric SMILES>
CC(C)COC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1

>  <InChI Key>
ALXRNCVIQSDJAO-KRCBVYEFSA-N

