NP-MRD: Showing NP-Card for 2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid (NP0303715)

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Record Information

Version

2.0

Created at

2022-09-10 18:18:36 UTC

Updated at

2022-09-10 18:18:36 UTC

NP-MRD ID

NP0303715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid

Description

2-Hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid is found in Nannocystis exedens. 2-Hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521562D          

 55 56  0  0  0  0            999 V2000
   10.8814   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -2.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -3.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -3.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0509   -3.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942   -4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374   -6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086   -7.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -7.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8814   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -9.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1950   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374  -11.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942  -10.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -2.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086   -1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -3.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    0.2319    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  2  0  0  0  0
  3  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
  9 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
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
    1.5279    0.8739   -3.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.1543   -2.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.7116   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.9863   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    2.0056    0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4301    2.8331   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.7297   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    2.4606   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.1186   -2.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846    0.2114   -2.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    0.2817   -2.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.5635   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.4239   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -1.4627   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -2.0458   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587   -2.1756   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -2.0502   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026   -2.0824   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -2.2438   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8469   -2.3772   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   -2.3419    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.5668    1.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.7120    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.4739    2.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    2.0718    3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.8079    4.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.0401    4.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.0367    3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    0.6045    3.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.7830    3.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.0188    2.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    0.7081    2.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6461   -0.1013    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.3617    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -1.1880    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -2.5085   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.2856   -1.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.3070   -2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -2.0229   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396   -1.9137   -3.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1196   -1.9200   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3731   -1.7261   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3876   -1.5072   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7275   -1.3591   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7580   -1.1407   -2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5820   -1.0526   -3.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3081   -1.1904   -4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2591   -1.4125   -3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.2751    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    1.1620    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    1.9236    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.4198   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1577    5.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.8447    6.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.6590    6.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.2813   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    1.7995   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.2633   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.9717    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    3.9357   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    3.0490    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.0467   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004    3.7467   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    3.2245   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    2.8029   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.1431   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.6368   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.6505   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -1.7759    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430   -2.7378    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087   -1.9746   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180   -1.9788   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1546   -2.2692   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -2.5051    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2983   -2.4438    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    3.5656    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.7275    3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    2.6379    4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.6288    5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.4627    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.9276    4.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.9288    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    1.6249    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.5195    2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.3670    3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -1.9740    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -2.0413    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.8023    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248   -0.4551    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -3.0896    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -3.1286   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.4760   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740   -2.0351    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7710   -1.7288    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8935   -1.4265   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7700   -1.0283   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4348   -0.8796   -4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1619   -1.1217   -5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52100  1  0
 52101  1  0
 52102  1  0
 55103  1  0
M  END


  Mrv1533004161521562D          

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    5.5903   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CCCCN(O)C(=O)C=CC1=CC=CC=C1)NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(=O)C=CC1=CC=CC=C1)C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)

> <INCHI_KEY>
PLSKKAXSAYSCJS-UHFFFAOYSA-N

> <FORMULA>
C38H48N4O13

> <MOLECULAR_WEIGHT>
768.817

> <EXACT_MASS>
768.321787622

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.80083756157406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.9824549886666663

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.483272291153732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5803665598549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2327767358128368

> <JCHEM_POLAR_SURFACE_AREA>
249.40999999999997

> <JCHEM_REFRACTIVITY>
197.6305

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      20.312  -4.376   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.817  -4.746   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.390  -6.225   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.458  -7.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.895  -6.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.468  -8.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.536  -9.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.109 -10.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.176 -11.774   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.749 -13.253   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      16.254 -13.623   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.817 -14.363   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.312 -13.993   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.390 -15.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.458 -16.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.031 -18.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.098 -19.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.671 -21.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.176 -21.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.109 -20.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.536 -18.802   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.827  -5.485   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      16.254  -4.006   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.749  -3.636   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.187  -2.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.614  -1.417   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.093  -1.844   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.134  -0.989   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.024  -2.057   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.394  -3.552   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      11.545  -1.630   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.435  -2.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.956  -2.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.846  -3.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.366  -2.912   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.257  -3.979   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.777  -3.552   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       3.407  -2.057   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.037  -6.115   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.188  -4.193   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.078  -5.261   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.401  -4.834   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.511  -5.901   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.991  -5.474   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.361  -3.979   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.251  -2.912   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.771  -3.339   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.805  -4.193   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.695  -5.261   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.285  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.655  -6.115   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.041   0.063   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.973   1.173   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.536   0.433   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    5   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   53                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   32   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   26   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)propanoate	Generator

Chemical Formula

C₃₈H₄₈N₄O₁₃

Average Mass

768.8170 Da

Monoisotopic Mass

768.32179 Da

IUPAC Name

2-hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

Traditional Name

2-hydroxy-3-{[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[6-(N-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCCN(O)C(=O)C=CC1=CC=CC=C1)NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(=O)C=CC1=CC=CC=C1)C(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)

InChI Key

PLSKKAXSAYSCJS-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

Species Name	Source	Reference
Nannocystis exedens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Cinnamic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Alpha-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Hydroxy acid
N-acyl-amine
Methyl ester
Tertiary alcohol
Secondary carboxylic acid amide
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	2.19	ALOGPS
logP	1.98	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.41 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	197.63 m³·mol⁻¹	ChemAxon
Polarizability	76.8 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

73114538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid (NP0303715)

MOL for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D MOL for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D SDF for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D-SDF for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

PDB for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D PDB for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

SMILES for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

INCHI for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

Structure for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)

3D Structure for NP0303715 (2-hydroxy-3-{[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}-2-({[6-(n-hydroxy-3-phenylprop-2-enamido)-1-methoxy-1-oxohexan-2-yl]-c-hydroxycarbonimidoyl}methyl)propanoic acid)