NP-MRD: Showing NP-Card for 2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0243408)

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Record Information

Version

2.0

Created at

2022-09-07 03:56:58 UTC

Updated at

2022-09-07 03:56:58 UTC

NP-MRD ID

NP0243408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid

Description

2-({2-[2-({2-[(3-Amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 2-({2-[2-({2-[(3-Amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501232D          

 51 52  0  0  0  0            999 V2000
    7.1851  -14.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081  -13.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822  -13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542  -13.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283  -13.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0534  -12.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773  -13.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522  -14.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4764  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003  -13.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744  -12.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8995  -12.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7234  -13.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7983  -14.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3974  -12.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1464  -13.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2213  -14.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9703  -14.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472  -14.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7456  -11.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694  -13.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443  -13.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2435  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1686  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8427  -11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7678  -10.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4419   -9.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1908  -10.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8649   -9.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2657  -11.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5917  -11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9925  -12.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0674  -13.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6666  -12.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4155  -12.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0896  -12.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386  -12.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126  -12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2616  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3365  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0855  -13.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6624  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135  -13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2394  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163  -14.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
    8.4373    0.0668   -3.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -1.1408   -4.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -1.6836   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251   -2.0601   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -2.6284   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -1.6104    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.0223    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.2006    1.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8219   -4.4450    1.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -3.0467    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2181   -4.1867    1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.8182    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.8450    2.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.5571    0.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.6281    1.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4948    1.8706    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.8769    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.0669    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    1.9872    1.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    2.3220    0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    2.3809    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.7696    3.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    2.1069    2.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    2.2565    3.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    1.7136    1.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4260    2.8089    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    3.9684    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    4.0703    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335    5.1186    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045    6.1056    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    7.2039    3.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    6.0202    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.9747    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.4014    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.3274    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.1259   -0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.4187   -1.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5508   -2.4289   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803   -3.7426   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -4.0918   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -5.2981   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -6.2490   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -7.4763   -2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -5.9156   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -4.6824   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -1.3087   -2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -0.1923   -3.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -2.3973   -3.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.6399   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    4.7927    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    3.4502   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    0.7832   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -0.2033   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946    0.6048   -4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -1.9267   -4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.8339   -4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -0.8223   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -2.5479   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -2.7650   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -1.1555   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -3.5364   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376   -2.8613    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -1.2138   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820   -0.7340    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.1864    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -1.1459    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -3.3942    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -4.9681    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -5.0992    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -3.2061    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -3.9391    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.4680    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.5621    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    1.8425    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.7943    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.8975    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    2.6522    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.5325    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    2.8498    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    1.2093    3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    2.6842    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    1.5776    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    3.0334   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    2.3822   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    3.2914    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790    5.1915    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1550   -5.5664   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -7.6313   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -6.6579   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -4.4769    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -2.4505   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.9202   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    5.1402    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    4.5632    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    5.7064    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    3.3612   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    4.3533   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    2.5323   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
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 48 99  1  0
M  END


  Mrv1533004261501232D          

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   17.7456  -11.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694  -13.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443  -13.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2435  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1686  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4419   -9.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0855  -13.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6624  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4904  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2394  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163  -14.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 29 30  1  0  0  0  0
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 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(N)C(O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H55N5O9/c1-6-7-8-9-10-11-28(38)32(45)35(48)39-23(4)33(46)41-31(22(2)3)36(49)42(5)30(21-25-14-18-27(44)19-15-25)34(47)40-29(37(50)51)20-24-12-16-26(43)17-13-24/h12-19,22-23,28-32,43-45H,6-11,20-21,38H2,1-5H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)

> <INCHI_KEY>
KPCUJSJUCHBAJR-UHFFFAOYSA-N

> <FORMULA>
C37H55N5O9

> <MOLECULAR_WEIGHT>
713.873

> <EXACT_MASS>
713.399978371

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.36954609676195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(3-amino-2-hydroxydecanamido)propanamido]-N,3-dimethylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9429433618564781

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.301876386865455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308057141193821

> <JCHEM_PKA_STRONGEST_BASIC>
8.638783574801494

> <JCHEM_POLAR_SURFACE_AREA>
231.61999999999995

> <JCHEM_REFRACTIVITY>
190.2705

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(3-amino-2-hydroxydecanamido)propanamido]-N,3-dimethylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      13.412 -26.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.069 -26.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.327 -25.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.725 -25.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.983 -24.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.381 -25.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.640 -24.684   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      22.500 -23.150   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      24.038 -25.329   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.177 -26.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.296 -24.441   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.156 -22.908   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      26.694 -25.087   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      27.952 -24.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.812 -22.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.350 -24.845   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.490 -26.379   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      30.609 -23.957   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      32.007 -24.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.146 -26.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.544 -26.782   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.888 -27.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.265 -23.715   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.125 -22.181   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      34.663 -24.361   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      34.803 -25.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.921 -23.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.781 -21.939   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.040 -21.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.900 -19.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.158 -18.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.556 -19.275   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      40.814 -18.388   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      39.696 -20.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.438 -21.697   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.319 -24.119   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.459 -25.652   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      38.578 -23.231   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      39.976 -23.876   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.234 -22.988   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.632 -23.634   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.890 -22.746   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.288 -23.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.428 -24.926   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      46.826 -25.571   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      44.170 -25.814   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.772 -25.168   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.115 -25.410   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      41.514 -26.056   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      38.857 -26.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   40   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₇H₅₅N₅O₉

Average Mass

713.8730 Da

Monoisotopic Mass

713.39998 Da

IUPAC Name

2-(2-{2-[2-(3-amino-2-hydroxydecanamido)propanamido]-N,3-dimethylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-(2-{2-[2-(3-amino-2-hydroxydecanamido)propanamido]-N,3-dimethylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C37H55N5O9/c1-6-7-8-9-10-11-28(38)32(45)35(48)39-23(4)33(46)41-31(22(2)3)36(49)42(5)30(21-25-14-18-27(44)19-15-25)34(47)40-29(37(50)51)20-24-12-16-26(43)17-13-24/h12-19,22-23,28-32,43-45H,6-11,20-21,38H2,1-5H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)

InChI Key

KPCUJSJUCHBAJR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Primary aliphatic amine
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.53	ALOGPS
logP	0.94	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.62 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	190.27 m³·mol⁻¹	ChemAxon
Polarizability	75.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73156178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0243408)

MOL for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0243408 (2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)