
 PYR-GLN-PHE-PHE-GLY-LEU-MET-NH2

117119  0  0  0  0  0  0  0  0999 V2000
    3.4647   11.4110    1.5364 C   0  0  0  0  0
    4.5311   10.3351    1.7387 C   0  0  0  0  0
    4.9570   10.3265    3.2137 C   0  0  0  0  0
    4.0445    8.9248    1.3289 C   0  0  0  0  0
    3.9529    8.6194   -0.1775 C   0  0  0  0  0
    2.7721    9.2875   -0.9134 C   0  0  0  0  0
    2.9326   10.2061   -1.7171 O   0  0  0  0  0
    1.5364    8.7767   -0.6090 N   0  0  0  0  0
    0.2904    9.2635   -1.2052 C   0  0  0  0  0
   -0.0541    8.4641   -2.4746 C   0  0  0  0  0
   -1.2727    9.0140   -3.2187 C   0  0  0  0  0
   -1.5089    8.1775   -4.8185 S   0  0  0  0  0
   -3.0605    8.9731   -5.3128 C   0  0  0  0  0
   -0.7737    9.1179   -0.1004 C   0  0  0  0  0
   -0.6132    8.4116    0.8941 O   0  0  0  0  0
   -1.9425    9.7973   -0.2734 N   0  0  0  0  0
    5.1824    8.9558   -0.8865 N   0  0  0  0  0
    6.0789    7.9984   -1.2998 C   0  0  0  0  0
    5.9810    6.8091   -1.0053 O   0  0  0  0  0
    7.2261    8.5334   -2.1547 C   0  0  0  0  0
    8.4627    7.8645   -1.8034 N   0  0  0  0  0
    9.6702    8.2746   -2.3196 C   0  0  0  0  0
    9.7772    9.3007   -2.9919 O   0  0  0  0  0
   10.8907    7.4778   -1.8146 C   0  0  0  0  0
   11.9936    7.4025   -2.8780 C   0  0  0  0  0
   11.6228    6.5887   -4.0955 C   0  0  0  0  0
   11.1355    7.2232   -5.2472 C   0  0  0  0  0
   10.8058    6.4810   -6.3820 C   0  0  0  0  0
   10.9582    5.0968   -6.3775 C   0  0  0  0  0
   11.4344    4.4539   -5.2361 C   0  0  0  0  0
   11.7625    5.1947   -4.0981 C   0  0  0  0  0
   11.3708    8.2314   -0.6458 N   0  0  0  0  0
   10.8660    7.9934    0.6151 C   0  0  0  0  0
   10.2633    6.9618    0.9013 O   0  0  0  0  0
   11.1997    9.0815    1.6551 C   0  0  0  0  0
    9.9913    9.2746    2.5912 C   0  0  0  0  0
    9.8064   10.7227    2.9887 C   0  0  0  0  0
    8.9718   11.5573    2.2295 C   0  0  0  0  0
    8.8063   12.8987    2.5766 C   0  0  0  0  0
    9.4753   13.4194    3.6819 C   0  0  0  0  0
   10.3115   12.6002    4.4392 C   0  0  0  0  0
   10.4797   11.2576    4.0936 C   0  0  0  0  0
   12.4011    8.6780    2.3975 N   0  0  0  0  0
   13.6459    9.1725    2.0851 C   0  0  0  0  0
   13.8347    9.9772    1.1709 O   0  0  0  0  0
   14.8170    8.6450    2.9511 C   0  0  0  0  0
   15.2444    7.2591    2.4450 C   0  0  0  0  0
   16.4106    6.6306    3.2097 C   0  0  0  0  0
   16.0082    6.2182    4.6079 C   0  0  0  0  0
   15.0941    5.4403    4.8370 O   0  0  0  0  0
   16.7399    6.7723    5.6147 N   0  0  0  0  0
   15.8918    9.6369    2.8285 N   0  0  0  0  0
   16.7518    9.9561    3.8522 C   0  0  0  0  0
   16.7424    9.3676    4.9322 O   0  0  0  0  0
   17.7534   11.0759    3.5308 C   0  0  0  0  0
   17.0964   12.4467    3.4847 C   0  0  0  0  0
   18.1562   13.4015    4.0350 C   0  0  0  0  0
   19.0077   12.5162    4.9051 C   0  0  0  0  0
   19.8223   12.8799    5.7348 O   0  0  0  0  0
   18.7467   11.2112    4.5654 N   0  0  0  0  0
    3.2385   11.5589    0.4791 H   0  0  0  0  0
    3.8096   12.3760    1.9251 H   0  0  0  0  0
    2.5357   11.1543    2.0565 H   0  0  0  0  0
    5.4153   10.6087    1.1512 H   0  0  0  0  0
    4.1372   10.0023    3.8640 H   0  0  0  0  0
    5.2723   11.3244    3.5381 H   0  0  0  0  0
    5.8032    9.6486    3.3695 H   0  0  0  0  0
    3.0767    8.7246    1.8064 H   0  0  0  0  0
    4.7487    8.1961    1.7549 H   0  0  0  0  0
    3.7875    7.5385   -0.2795 H   0  0  0  0  0
    1.4417    8.0559    0.1030 H   0  0  0  0  0
    0.4112   10.3269   -1.4426 H   0  0  0  0  0
   -0.2302    7.4127   -2.2102 H   0  0  0  0  0
    0.8180    8.4779   -3.1422 H   0  0  0  0  0
   -1.1583   10.0872   -3.4002 H   0  0  0  0  0
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   -2.9135   10.0493   -5.4377 H   0  0  0  0  0
   -3.8366    8.7946   -4.5634 H   0  0  0  0  0
   -2.0598   10.5350   -0.9540 H   0  0  0  0  0
   -2.6195    9.7361    0.4779 H   0  0  0  0  0
    5.2140    9.8822   -1.3008 H   0  0  0  0  0
    7.3514    9.6118   -2.0165 H   0  0  0  0  0
    7.0077    8.3328   -3.2086 H   0  0  0  0  0
    8.4013    7.0138   -1.2471 H   0  0  0  0  0
   10.5764    6.4738   -1.5079 H   0  0  0  0  0
   12.8970    6.9646   -2.4317 H   0  0  0  0  0
   12.2952    8.4101   -3.1946 H   0  0  0  0  0
   11.0104    8.3049   -5.2692 H   0  0  0  0  0
   10.4327    6.9855   -7.2695 H   0  0  0  0  0
   10.7063    4.5197   -7.2635 H   0  0  0  0  0
   11.5541    3.3734   -5.2346 H   0  0  0  0  0
   12.1383    4.6746   -3.2197 H   0  0  0  0  0
   11.7548    9.1534   -0.8322 H   0  0  0  0  0
   11.4061   10.0139    1.1153 H   0  0  0  0  0
   10.0875    8.6595    3.4954 H   0  0  0  0  0
    9.0622    8.9436    2.1081 H   0  0  0  0  0
    8.4417   11.1681    1.3628 H   0  0  0  0  0
    8.1556   13.5373    1.9848 H   0  0  0  0  0
    9.3451   14.4639    3.9535 H   0  0  0  0  0
   10.8324   13.0085    5.3015 H   0  0  0  0  0
   11.1368   10.6336    4.6948 H   0  0  0  0  0
   12.3285    7.8511    2.9817 H   0  0  0  0  0
   14.4899    8.6017    3.9963 H   0  0  0  0  0
   15.5298    7.3339    1.3870 H   0  0  0  0  0
   14.3829    6.5809    2.4793 H   0  0  0  0  0
   17.2850    7.2878    3.2242 H   0  0  0  0  0
   16.7289    5.7155    2.6951 H   0  0  0  0  0
   17.0515    7.7365    5.4878 H   0  0  0  0  0
   16.4047    6.5717    6.5488 H   0  0  0  0  0
   15.8710   10.2010    1.9816 H   0  0  0  0  0
   18.2797   10.8385    2.5998 H   0  0  0  0  0
   16.2046   12.4789    4.1234 H   0  0  0  0  0
   16.7800   12.7223    2.4736 H   0  0  0  0  0
   18.7754   13.8180    3.2354 H   0  0  0  0  0
   17.7039   14.2038    4.6231 H   0  0  0  0  0
   19.1854   10.4397    5.0544 H   0  0  0  0  0
  1  2  1  0  0  0
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 60117  1  0  0  0
M  END

>  <Chemical Name>
PYR-GLN-PHE-PHE-GLY-LEU-MET-NH2

>  <PubChem CID>
12850940

>  <Formula>
C41H57N9O9S

>  <Molecular Weight>
852.021000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C41H57N9O9S/c1-24(2)20-30(40(58)47-27(36(43)54)18-19-60-3)46-35(53)23-44-37(55)31(21-25-10-6-4-7-11-25)49-41(59)32(22-26-12-8-5-9-13-26)50-39(57)29(14-16-33(42)51)48-38(56)28-15-17-34(52)45-28/h4-13,24,27-32H,14-23H2,1-3H3,(H2,42,51)(H2,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,58)(H,48,56)(H,49,59)(H,50,57)/t27-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
XDUVKSVLDVUFCJ-JNRWAQIZSA-N

