NP-MRD: Showing NP-Card for n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid (NP0303902)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 18:37:43 UTC

Updated at

2022-09-10 18:37:44 UTC

NP-MRD ID

NP0303902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid

Description

N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220372D          

 40 41  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
    5.9189    2.2684   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.2462   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    3.5779   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    4.9824   -2.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    2.6887   -1.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    1.7214   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    2.3323    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    3.1676   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    2.3236   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.2671   -0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.0459   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.3259   -2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.9846   -0.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1799   -1.9603    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -3.0349    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -2.9530    2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -3.9749    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -5.1083    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -5.1846    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -4.1601    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.4060    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.4526    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    0.2947    2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -1.2066    0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4446   -2.2096    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -3.0139    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -3.7884   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -4.0819    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.2565   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.4173    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.2611    2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.3824    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5262    1.4586   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.8883    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    1.7188   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908    2.7758    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138    3.4943   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2136    3.2121   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458    3.9472   -1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.1567   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251    1.4396   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    5.5171   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    5.4427   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943    2.7269   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923    1.0627   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    1.0124   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.9740    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.5243    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    4.0596   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.5570    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.9622   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    1.8630   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.1649   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.4717   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -2.4571   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4530    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -2.0669    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -3.9035    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -5.8835    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -6.0558    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -4.3014   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.3097    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.7765   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -1.7410    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.9561    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -2.4143    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -3.1132   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -4.4443   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -4.4253   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -3.6124    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -4.4882    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -4.8510    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.9674    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.3753    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    2.0480   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -0.1307   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.7664    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196    3.0181    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1555    4.3212    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6348    4.7047   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239    1.9165   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293    0.6148   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 28  1  0
 26 25  1  0
 25 24  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 21 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 41 35  1  0
 20 15  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 26 66  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 25 64  1  0
 25 65  1  0
 24 63  1  6
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 23 62  1  0
 13 54  1  6
 14 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 12 53  1  0
  9 51  1  0
  9 52  1  0
  8 49  1  0
  8 50  1  0
  7 47  1  0
  7 48  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  0
  4 42  1  0
  4 43  1  0
  2  1  1  0
M  END


  Mrv1652309102220372D          

 40 41  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303902

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N6O5/c1-19(2)16-23(35-28(40)25(37)18-21-10-12-22(36)13-11-21)27(39)34-24(17-20-8-4-3-5-9-20)26(38)32-14-6-7-15-33-29(30)31/h3-5,8-13,19,23-25,36-37H,6-7,14-18H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33)

> <INCHI_KEY>
QSELNASSFIOFMX-UHFFFAOYSA-N

> <FORMULA>
C29H42N6O5

> <MOLECULAR_WEIGHT>
554.692

> <EXACT_MASS>
554.321668476

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.126762589324194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid

> <JCHEM_LOGP>
-0.43634745392303964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.6056372211047214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9241475847086855

> <JCHEM_PKA_STRONGEST_BASIC>
12.683399002619572

> <JCHEM_POLAR_SURFACE_AREA>
200.13000000000002

> <JCHEM_REFRACTIVITY>
164.7855

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
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   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidate	Generator

Chemical Formula

C₂₉H₄₂N₆O₅

Average Mass

554.6920 Da

Monoisotopic Mass

554.32167 Da

IUPAC Name

N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid

Traditional Name

N-{1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(O)CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=CC=C1)C(O)=NCCCCNC(N)=N

InChI Identifier

InChI=1S/C29H42N6O5/c1-19(2)16-23(35-28(40)25(37)18-21-10-12-22(36)13-11-21)27(39)34-24(17-20-8-4-3-5-9-20)26(38)32-14-6-7-15-33-29(30)31/h3-5,8-13,19,23-25,36-37H,6-7,14-18H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33)

InChI Key

QSELNASSFIOFMX-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
N-acyl-amine
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Guanidine
Carboximidamide
Alcohol
Imine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	-0.44	ChemAxon
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	12.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	200.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	164.79 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76513881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid (NP0303902)

MOL for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

3D MOL for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

3D SDF for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

3D-SDF for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

PDB for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

3D PDB for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

SMILES for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

INCHI for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

Structure for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)

3D Structure for NP0303902 (n-{1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanimidic acid)