NP-MRD: Showing NP-Card for 2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0231822)

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Record Information

Version

2.0

Created at

2022-09-06 12:50:34 UTC

Updated at

2022-09-06 12:50:34 UTC

NP-MRD ID

NP0231822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid

Description

2-({1-Hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-({1-Hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509412D          

 60 60  0  0  0  0            999 V2000
   -8.7177    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1046    5.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3200    6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    5.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    5.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    5.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    4.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    2.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182   -0.4125    0.0000 C   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

143143  0  0  0  0  0  0  0  0999 V2000
   13.5227   -0.7747    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.0625   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0742   -1.0274   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665   -2.1059   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -1.5164   -1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911   -2.6832   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239   -2.4409   -2.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -1.5319   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509   -0.0939   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524    0.6771   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    2.0932   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    3.1251   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    3.5812    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    2.6976    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.4979    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.2970    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.5587    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.1959    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    3.4621    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.3358    2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.0742    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.4107    2.9661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -0.8495    3.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.5375    4.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.4104    4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.5581    3.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2032    0.3995    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    1.2312    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.5457    0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5112   -0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2645   -0.7361   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.9987   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -2.3500   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -3.1948   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.1107    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -1.6014    1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -1.1427   -0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -1.6175   -0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4334   -0.4981   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    0.6463   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960   -0.6138   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    0.6537   -0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9792    0.6761   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5433    1.8574   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6615    2.5989   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8116    2.8767   -2.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6724    3.0679   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    0.3913    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947    0.0332    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0980    0.4385    0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0397    0.1032    1.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5688   -1.2887    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4882   -1.7768    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2135    0.9789    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0084    2.4235    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3292    2.7092    3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4212    3.0343    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -2.8166   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -4.0759   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -2.6586   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5436   -0.4942    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130   -0.4863    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5499   -1.8825    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    0.5209   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    0.6816    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1930   -0.4484   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0410   -1.5236   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3979   -2.6884   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257   -2.8170   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936   -0.8242   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -0.9623   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496   -3.2967   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -3.4484   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -2.0761   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -3.4218   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -1.6765   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292   -1.9159   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    0.2888   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2733   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    0.2158    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    0.5039   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    2.1295   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    2.4026   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553    2.9515    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.0866   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    4.4749    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.0607   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    4.3000    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.7309   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.1440    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.6103    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    3.4003    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    3.1967    3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    4.5387    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0231822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H83N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-23-38(55)51-45(8,9)44(60)52-26-21-22-36(52)42(58)49-35(28-31(4)5)41(57)50-39(32(6)7)43(59)48-34(24-25-37(46)54)40(56)47-33(29-53)27-30(2)3/h30-36,39,53H,10-29H2,1-9H3,(H2,46,54)(H,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,55)

> <INCHI_KEY>
VCAGNEUDNVLWPT-UHFFFAOYSA-N

> <FORMULA>
C45H83N7O8

> <MOLECULAR_WEIGHT>
850.2

> <EXACT_MASS>
849.630312661

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
98.41650841120187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-methyl-2-(4-methyl-2-{[1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}pentanamido)butanamido]pentanediamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.769110604666668

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.367018832983248

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912333749420062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.357563071753865

> <JCHEM_POLAR_SURFACE_AREA>
229.13

> <JCHEM_REFRACTIVITY>
233.15640000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-methyl-2-(4-methyl-2-{[1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}pentanamido)butanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -16.273  11.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.129  10.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.664  11.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.520  10.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.055  10.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.910   9.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.446  10.099   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.301   9.068   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.837   9.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.692   8.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.228   8.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.083   7.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.619   8.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.526   7.404   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.206   5.898   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.990   7.880   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.135   6.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   5.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.165   7.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.279   5.819   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.959   4.313   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       5.744   6.295   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.220   7.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.760   7.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.236   6.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.990   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.990   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.656   3.080   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       8.323   3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.323   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.990  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.323  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.656  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.657  -0.770   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      10.991   1.540   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.325   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.325  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.658  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.991  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.658   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.658   3.080   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      14.992   0.770   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      16.326   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.326   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.659   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.659   5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.326   6.160   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      18.993   6.160   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      17.659   0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.659  -0.770   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      18.993   1.540   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      20.327   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.327  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.660  -1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      21.660   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.994   0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.328   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.994  -0.770   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidate	Generator

Chemical Formula

C₄₅H₈₃N₇O₈

Average Mass

850.2000 Da

Monoisotopic Mass

849.63031 Da

IUPAC Name

N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-methyl-2-(4-methyl-2-{[1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}pentanamido)butanamido]pentanediamide

Traditional Name

N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-methyl-2-(4-methyl-2-{[1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}pentanamido)butanamido]pentanediamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

InChI Identifier

InChI=1S/C45H83N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-23-38(55)51-45(8,9)44(60)52-26-21-22-36(52)42(58)49-35(28-31(4)5)41(57)50-39(32(6)7)43(59)48-34(24-25-37(46)54)40(56)47-33(29-53)27-30(2)3/h30-36,39,53H,10-29H2,1-9H3,(H2,46,54)(H,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,55)

InChI Key

VCAGNEUDNVLWPT-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Leucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acyl
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.54	ALOGPS
logP	4.77	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.13 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	233.16 m³·mol⁻¹	ChemAxon
Polarizability	98.42 Å³	ChemAxon
Number of Rings	1	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

23387300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0231822)

MOL for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D MOL for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D SDF for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D-SDF for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

PDB for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D PDB for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

SMILES for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

INCHI for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

Structure for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D Structure for NP0231822 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]-3-methylbutylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)