NP-MRD: Showing NP-Card for (2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid (NP0209776)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 07:19:36 UTC

Updated at

2022-09-05 07:19:36 UTC

NP-MRD ID

NP0209776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209192D          

 40 42  0  0  0  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 22 11  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.8638    5.1481    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    4.1398   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    2.9159   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6473    2.0877   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    2.2954   -0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9535    1.7145   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    1.1773    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.5291    0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.6894    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -1.3724   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.3004    0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3563   -2.5179    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -3.5691    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -4.5703    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -5.5540   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -5.5939    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974   -6.5846   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -7.5784   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780   -4.5962    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -4.6167    1.9710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -3.6036    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.3602    0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -0.5723    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -1.7130   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.3639    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.1010    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    1.0096    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.5690   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4738    0.4749   -0.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    2.4856    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9416    1.6857    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    3.2720   -0.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7138    4.1272   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    3.1346   -1.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0537    2.2375   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    2.7840   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562    1.9932    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163    0.6259   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    0.0727   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    0.8683   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    5.6021   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    4.7768    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230    5.9320    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    2.4133   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    3.0619    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    0.9879   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    2.5500   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    1.2239   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.4314    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.6150    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -1.4524   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -1.5691   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -2.1634    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -2.9075    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -4.5895   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -6.3492   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -8.2537   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -7.0899   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -8.0851   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.8509    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.5488   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.2226    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.7884    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.8922    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.4980    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    2.1453   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    0.2952   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    3.2434    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    1.6773    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695    0.6070    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    2.1256    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.8531   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    3.7188   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    3.8500   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    2.4491    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    0.0551    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783   -1.0014   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    0.4018   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 13 21  1  0
 21 19  2  0
 19 20  1  0
 19 16  1  0
 34 32  1  0
 40 35  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 15 56  1  0
 14 55  1  0
 12 53  1  0
 12 54  1  0
 11 52  1  6
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  6
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 34 73  1  6
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 10 51  1  0
  7 49  1  0
  7 50  1  0
  5 45  1  1
  6 46  1  0
  6 47  1  0
  6 48  1  0
  4 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 21 60  1  0
M  END


  Mrv1652309052209192D          

 40 42  0  0  0  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 22 11  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(N=C(O)\C=C\CC(O)C(C)C2OC2C2=CC=CC=C2)C(O)=NCC(C)C(O)=NC)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C30H38ClN3O6/c1-18(29(37)32-3)17-33-30(38)23(16-20-13-14-25(39-4)22(31)15-20)34-26(36)12-8-11-24(35)19(2)27-28(40-27)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,35H,11,16-17H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/b12-8+

> <INCHI_KEY>
RFZXLZAUDICPSI-XYOKQWHBSA-N

> <FORMULA>
C30H38ClN3O6

> <MOLECULAR_WEIGHT>
572.1

> <EXACT_MASS>
571.2449137

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.47145285136749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

> <JCHEM_LOGP>
2.4024781748788007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.630661370456148

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024438350835688

> <JCHEM_PKA_STRONGEST_BASIC>
6.6223989803798835

> <JCHEM_POLAR_SURFACE_AREA>
139.76000000000002

> <JCHEM_REFRACTIVITY>
155.01989999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  13.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667   9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -5.335  10.780   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.104  -3.644   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13                                                       
CONECT   22   11   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   32   35                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈ClN₃O₆

Average Mass

572.1000 Da

Monoisotopic Mass

571.24491 Da

IUPAC Name

(2E)-N-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

Traditional Name

(2E)-N-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N=C(O)\C=C\CC(O)C(C)C2OC2C2=CC=CC=C2)C(O)=NCC(C)C(O)=NC)C=C1Cl

InChI Identifier

InChI=1S/C30H38ClN3O6/c1-18(29(37)32-3)17-33-30(38)23(16-20-13-14-25(39-4)22(31)15-20)34-26(36)12-8-11-24(35)19(2)27-28(40-27)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,35H,11,16-17H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/b12-8+

InChI Key

RFZXLZAUDICPSI-XYOKQWHBSA-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

Classification

Not classified

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	2.4	ChemAxon
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	6.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.02 m³·mol⁻¹	ChemAxon
Polarizability	60.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid (NP0209776)

MOL for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D MOL for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D SDF for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D-SDF for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

PDB for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D PDB for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

SMILES for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

INCHI for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

Structure for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D Structure for NP0209776 ((2e)-n-[2-(3-chloro-4-methoxyphenyl)-1-{[2-methyl-2-(methyl-c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]-5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)