NP-MRD: Showing NP-Card for 2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0293749)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 01:56:07 UTC

Updated at

2022-09-10 01:56:07 UTC

NP-MRD ID

NP0293749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-({2-[2-(2-{[1,2-Dihydroxy-3-(methylamino)decylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 2-({2-[2-(2-{[1,2-Dihydroxy-3-(methylamino)decylidene]amino}-N,3-dimethylbutanamido)-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


  Mrv1533004251511502D          

 55 56  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
   12.7275  -11.9261    0.0000 C   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
   15.5736  -11.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505  -11.7963    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
   16.3225  -12.0126    0.0000 C   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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 34 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   12.5487    0.9519    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649    1.1322    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005   -0.1472    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010    0.0392    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2358    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -1.1683    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -0.9942    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -2.1332   -0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4499   -2.4536   -0.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -1.4722   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -2.2433   -1.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0552   -1.4385   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -1.8411   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.3179    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.0429   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.4951   -0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4245    0.8436   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.5230   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.6541   -1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    3.0661   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.0822   -2.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9327    1.6082   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    2.6553   -0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    1.1947   -1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    0.0747   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    1.9718   -0.7719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2639    2.4954   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    3.3257   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    4.6791   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2169    5.4149   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    4.8286   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4072    5.5969    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5134    3.4656   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058    2.7071   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.1932    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213    1.8900    1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.1455    0.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -0.7301    1.7797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3596   -1.7636    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750   -2.4606    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -1.9538    2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358   -2.6317    3.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3879   -3.8377    4.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345   -4.4977    5.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422   -4.3651    3.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -3.6797    2.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.4243    2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.5543    2.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.9855    3.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.2182   -3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    2.5737   -4.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.2263   -4.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.4110   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -2.5246    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.7259    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    0.1883    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0837    1.9068    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889    0.5318    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641    1.9711    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752    1.2594   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   -0.3424    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -0.9597    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966    0.8787    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    0.3237    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -1.4057    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772   -2.0693    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -0.4720    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -2.1931    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802   -0.0981    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -0.6848    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.0608    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515   -3.4367   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041   -0.4689   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065   -1.7987   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887   -1.3795   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -3.3110   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048   -0.4901   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.7591   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -0.3651    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.2731   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    3.3246   -2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    3.7535   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.0057   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.2192   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.1656   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.8273   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    2.8279   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    3.0653   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    1.6390   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    5.1783   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173    6.5036   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2902    6.6151    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4667    3.0442    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407    1.6401   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -0.7721    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    0.0279    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -2.4665    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -1.2074    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813   -1.0071    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7376   -2.2067    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7994   -4.3456    6.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598   -5.3085    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -4.1006    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -2.7505    4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    0.8282   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    2.5385   -5.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.8341   -4.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    3.4167   -3.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.7244   -4.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -0.1097   -5.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -0.6831   -3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.9541   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.9213    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -3.3781    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -2.0898    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.0842    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.3760    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.9478    0.0985 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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 50  1  0
 50 51  1  0
 50 52  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 38 47  1  0
 47 49  1  0
 47 48  2  0
 34 28  1  0
 46 40  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  1
  9 72  1  0
 10 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  6
 12 77  1  0
 15 78  1  0
 16 79  1  1
 53112  1  0
 54113  1  0
 54114  1  0
 54115  1  0
 55116  1  0
 55117  1  0
 55118  1  0
 20 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  6
 50105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 52109  1  0
 52110  1  0
 52111  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  1
 27 88  1  0
 27 89  1  0
 29 90  1  0
 30 91  1  0
 32 92  1  0
 33 93  1  0
 34 94  1  0
 37 95  1  0
 38 96  1  1
 39 97  1  0
 39 98  1  0
 41 99  1  0
 42100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 49104  1  0
M  END


  Mrv1533004251511502D          

 55 56  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
   12.7275  -11.9261    0.0000 C   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
   15.5736  -11.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505  -11.7963    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
   16.3225  -12.0126    0.0000 C   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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 34 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(NC)C(O)C(=O)NC(C(C)C)C(=O)N(C)C(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/C41H63N5O9/c1-9-10-11-12-13-14-31(42-6)36(49)38(51)44-34(25(2)3)39(52)46(8)35(26(4)5)40(53)45(7)33(24-28-17-21-30(48)22-18-28)37(50)43-32(41(54)55)23-27-15-19-29(47)20-16-27/h15-22,25-26,31-36,42,47-49H,9-14,23-24H2,1-8H3,(H,43,50)(H,44,51)(H,54,55)

> <INCHI_KEY>
ZMXDUWZRGQQFIH-UHFFFAOYSA-N

> <FORMULA>
C41H63N5O9

> <MOLECULAR_WEIGHT>
769.981

> <EXACT_MASS>
769.462578629

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.01033080921077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.2782131242086905

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441131709941978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.251627898330902

> <JCHEM_PKA_STRONGEST_BASIC>
8.953679710338825

> <JCHEM_POLAR_SURFACE_AREA>
208.83999999999997

> <JCHEM_REFRACTIVITY>
208.93739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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      23.758 -22.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.038 -25.329   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.177 -26.863   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.296 -24.441   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.156 -22.908   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      26.694 -25.087   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      27.952 -24.199   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.812 -22.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.071 -21.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.414 -22.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.350 -24.845   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.490 -26.379   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      30.609 -23.957   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.469 -22.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.007 -24.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.146 -26.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.544 -26.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.888 -27.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.265 -23.715   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.125 -22.181   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      34.663 -24.361   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      34.803 -25.894   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.921 -23.473   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.781 -21.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.040 -21.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.900 -19.518   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.158 -18.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.556 -19.275   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      40.814 -18.388   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      39.696 -20.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.438 -21.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.319 -24.119   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      37.459 -25.652   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      38.578 -23.231   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      39.976 -23.876   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.234 -22.988   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.632 -23.634   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.890 -22.746   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.288 -23.392   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      45.428 -24.926   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      46.826 -25.571   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      44.170 -25.814   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.772 -25.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.115 -25.410   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      41.514 -26.056   0.000  0.00  0.00           O+0
HETATM   55  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   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
CONECT   53   44   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-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₁H₆₃N₅O₉

Average Mass

769.9810 Da

Monoisotopic Mass

769.46258 Da

IUPAC Name

2-[2-(2-{2-[2-hydroxy-3-(methylamino)decanamido]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[2-(2-{2-[2-hydroxy-3-(methylamino)decanamido]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(NC)C(O)C(=O)NC(C(C)C)C(=O)N(C)C(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/C41H63N5O9/c1-9-10-11-12-13-14-31(42-6)36(49)38(51)44-34(25(2)3)39(52)46(8)35(26(4)5)40(53)45(7)33(24-28-17-21-30(48)22-18-28)37(50)43-32(41(54)55)23-27-15-19-29(47)20-16-27/h15-22,25-26,31-36,42,47-49H,9-14,23-24H2,1-8H3,(H,43,50)(H,44,51)(H,54,55)

InChI Key

ZMXDUWZRGQQFIH-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl chloride
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.44	ALOGPS
logP	2.28	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.84 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	208.94 m³·mol⁻¹	ChemAxon
Polarizability	84.01 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

73836971

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-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0293749)

MOL for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0293749 (2-({2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)