NP-MRD: Showing NP-Card for 2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0294551)

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Record Information

Version

2.0

Created at

2022-09-10 03:09:08 UTC

Updated at

2022-09-10 03:09:08 UTC

NP-MRD ID

NP0294551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-({1-Hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}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(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}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


  Mrv1533004251513212D          

 59 59  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
    4.6420    4.8245    0.0000 O   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
    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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 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  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   17.7631   -1.1752    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9792   -0.3806    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8229    0.3840    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8120   -0.4848    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7192    0.4084    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825   -0.4714    2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    0.3953    3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8842    1.2395    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2244    0.3891    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084    1.1599    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885    2.0308    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556    2.7706   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.8401   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.0047   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    1.2888    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -0.1118   -1.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -1.0068   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.6071   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -2.1588   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.3710   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    0.8422   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.9956   -1.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -2.3282   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.8238   -1.7209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0613   -3.7964   -2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.5795   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.4365   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2149   -0.3160   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.5808    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    0.1005   -0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.2410    0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0221    1.6202    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    2.3982   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    1.8010   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    2.8871   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.6572    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -1.3710   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -0.8626    1.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -1.7964    0.6051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6203   -3.1080    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566   -1.4186    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.9565    1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914   -1.5967   -0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -1.3777   -0.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1792   -1.2260   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7908   -0.0671   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4695    0.1601   -2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1829    1.5336   -3.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -0.5904   -3.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9747   -0.0482    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513    0.7218    0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3647    0.2192    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9687    1.3779    1.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4951    2.2766   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4232    1.5297   -0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9956    1.1636    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2304    0.4081    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0874    0.4340    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0149   -1.0731    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8998   -2.2383    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8088   -0.7525    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3459   -1.0526    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376    0.3764   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845   -1.0344   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195    0.9352   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612    1.0922    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3799   -1.2150    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3052   -1.0433    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374    1.0587    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2501    0.9572    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3152   -1.2216    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300   -1.0293    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778   -0.2049    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    1.1019    3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5821    1.9378    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    1.7979    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -0.3356    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -0.1591    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0279    0.4097   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    1.8214   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153    1.4359    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380    2.8161    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    3.4550   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    3.3766   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    2.4920   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462    1.2152   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -0.2952   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -2.5931   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.9563    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -1.6432    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -1.9309   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -3.1070   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -2.2201   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -3.0384   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.3867    0.2578 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>
NP0294551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)

> <INCHI_KEY>
FFCLYSVFZQXUHI-UHFFFAOYSA-N

> <FORMULA>
C43H79N7O9

> <MOLECULAR_WEIGHT>
838.145

> <EXACT_MASS>
837.593927152

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
94.68045957588032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.7339177703333326

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245415197665448

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848712746048548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7537858526249384

> <JCHEM_POLAR_SURFACE_AREA>
249.35999999999999

> <JCHEM_REFRACTIVITY>
225.47870000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

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

> <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     -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  O   UNK     0       8.665   9.006   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.236   6.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.990   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.990   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.656   3.080   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       8.323   3.080   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.323   1.540   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       6.990  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.323  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.656  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.657  -0.770   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      10.991   1.540   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.325   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.325  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.658   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.658   3.080   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      14.992   0.770   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      16.326   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.326   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.659   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.659   5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.326   6.160   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      18.993   6.160   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.659   0.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.659  -0.770   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      18.993   1.540   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      20.327   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.327  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      21.660  -1.540   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      21.660   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.994   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.328   1.540   0.000  0.00  0.00           C+0
HETATM   59  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   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₇₉N₇O₉

Average Mass

838.1450 Da

Monoisotopic Mass

837.59393 Da

IUPAC Name

2-[2-(2-{[4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

Traditional Name

2-[2-(2-{[4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

InChI Identifier

InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)

InChI Key

FFCLYSVFZQXUHI-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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen 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	3.91	ALOGPS
logP	2.73	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.36 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	225.48 m³·mol⁻¹	ChemAxon
Polarizability	94.68 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

23387299

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(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0294551)

MOL for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D MOL for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D SDF for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D-SDF for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

PDB for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D PDB for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

SMILES for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

INCHI for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

Structure for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D Structure for NP0294551 (2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-4-methylpentylidene)amino]propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)