NP-MRD: Showing NP-Card for 2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid (NP0185874)

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Record Information

Version

2.0

Created at

2022-09-04 01:28:25 UTC

Updated at

2022-09-04 01:28:25 UTC

NP-MRD ID

NP0185874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid

Description

2-{[2-({2-[(2-{[2-({2-[(2-Amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic 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-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid is found in Enterococcus faecalis. 2-{[2-({2-[(2-{[2-({2-[(2-Amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504402D          

 53 53  0  0  0  0            999 V2000
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  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
 51 53  1  0  0  0  0
M  END

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   -7.8390   -1.3071    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7686   -0.2442    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -0.1099    1.8361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3327    0.2219    2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183    0.8509    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9269    2.1747    1.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2638    2.6487    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952    1.8666    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6464    4.0205    1.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6166    5.0103    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818    4.0562    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    3.1438    3.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595    0.7450   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    1.6029   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.2323   -0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.3549   -1.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2115   -1.7812   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -2.4003   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -2.3170   -3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -2.8652   -4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611   -3.5193   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -3.6027   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -3.0505   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.2592   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9198    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.1516   -1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.7079   -1.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1877   -0.2049   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.1368   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    0.0524   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.6505    0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8564   -1.8516    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -2.7690    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -3.4223    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -2.0862    3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.9772   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -1.5400   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -0.7310   -0.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -0.4901   -0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5581    0.7375    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    1.1646    0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7702    1.4278   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    2.6308    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0079    3.8586   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464    2.6078    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471    1.5890    1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    3.6795    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -1.6986   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.8980   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582   -1.4739   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.1410   -2.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2295    2.2305   -3.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.0765   -3.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -1.6029    3.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5299   -1.0000    4.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2659   -2.2312    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246   -0.4854    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1073    0.7226    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -1.1116    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -0.6225    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.0511    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    0.4680    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    0.4351    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2392    2.8268    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5964    4.3840    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494    5.9166    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    4.7753    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    3.7637    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9709    5.0810    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6636    2.8997    4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.9501    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    0.2739   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -2.3382   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.8678   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -1.7939   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868   -2.7839   -5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -3.9538   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291   -4.1078   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -3.1255   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.4220   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.5933   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.8910   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.0144    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.4362    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.4009    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -3.5862    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -3.5051   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -4.4813    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.8734    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.6639    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -1.3726    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -2.9185    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.2489   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996   -0.2773   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    1.0918   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    2.7919    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.7461   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.7148    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730    4.0499   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0243    4.6197    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -1.7877    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4794   -2.6117   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3033   -0.7835   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 51108  1  1
 52109  1  0
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 53112  1  0
 30 82  1  0
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 48101  1  0
 49102  1  0
 49103  1  0
 49104  1  0
 50105  1  0
 50106  1  0
 50107  1  0
 42 95  1  0
 43 96  1  1
 44 97  1  0
 44 98  1  0
 44 99  1  0
 47100  1  0
M  END


  Mrv1533004251504402D          

 53 53  0  0  0  0            999 V2000
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  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
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H59N7O10/c1-9-20(6)28(42-30(46)24(37)17-44)34(50)40-26(16-23-13-11-10-12-14-23)32(48)43-29(22(8)45)35(51)39-25(15-18(2)3)31(47)41-27(19(4)5)33(49)38-21(7)36(52)53/h10-14,18-22,24-29,44-45H,9,15-17,37H2,1-8H3,(H,38,49)(H,39,51)(H,40,50)(H,41,47)(H,42,46)(H,43,48)(H,52,53)

> <INCHI_KEY>
UUVCOJXKWUFAMD-UHFFFAOYSA-N

> <FORMULA>
C36H59N7O10

> <MOLECULAR_WEIGHT>
749.907

> <EXACT_MASS>
749.432341128

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.0249238912229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-methylpentanamido]-3-phenylpropanamido}-3-hydroxybutanamido)-4-methylpentanamido]-3-methylbutanamido}propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.6121006090882117

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.63462303440422

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.575585979000413

> <JCHEM_PKA_STRONGEST_BASIC>
7.548446113667004

> <JCHEM_POLAR_SURFACE_AREA>
278.38

> <JCHEM_REFRACTIVITY>
192.67270000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-methylpentanamido]-3-phenylpropanamido}-3-hydroxybutanamido)-4-methylpentanamido]-3-methylbutanamido}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       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      10.669 -10.780   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -13.090   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      18.672 -10.780   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      22.673 -11.550   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.674 -10.780   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.340 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoate	Generator

Chemical Formula

C₃₆H₅₉N₇O₁₀

Average Mass

749.9070 Da

Monoisotopic Mass

749.43234 Da

IUPAC Name

2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-methylpentanamido]-3-phenylpropanamido}-3-hydroxybutanamido)-4-methylpentanamido]-3-methylbutanamido}propanoic acid

Traditional Name

2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-methylpentanamido]-3-phenylpropanamido}-3-hydroxybutanamido)-4-methylpentanamido]-3-methylbutanamido}propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(O)=O

InChI Identifier

InChI=1S/C36H59N7O10/c1-9-20(6)28(42-30(46)24(37)17-44)34(50)40-26(16-23-13-11-10-12-14-23)32(48)43-29(22(8)45)35(51)39-25(15-18(2)3)31(47)41-27(19(4)5)33(49)38-21(7)36(52)53/h10-14,18-22,24-29,44-45H,9,15-17,37H2,1-8H3,(H,38,49)(H,39,51)(H,40,50)(H,41,47)(H,42,46)(H,43,48)(H,52,53)

InChI Key

UUVCOJXKWUFAMD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Enterococcus faecalis	LOTUS Database	35616633

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
Phenylalanine or derivatives
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-2.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	7.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	278.38 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	192.67 m³·mol⁻¹	ChemAxon
Polarizability	79.02 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

Not Available

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-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid (NP0185874)

MOL for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

3D MOL for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

3D SDF for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

3D-SDF for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

PDB for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

3D PDB for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

SMILES for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

INCHI for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

Structure for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)

3D Structure for NP0185874 (2-{[2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}propanoic acid)