NP-MRD: Showing NP-Card for 2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid (NP0170569)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 06:46:07 UTC

Updated at

2022-09-03 06:46:07 UTC

NP-MRD ID

NP0170569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid

Description

2-[(5-Carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. 2-[(5-Carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500042D          

 55 56  0  0  0  0            999 V2000
  -10.0026   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   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
    2.1434    1.2375    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   -5.4597    4.8929    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    4.1848    0.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    3.0194    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    2.1786   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    2.5071    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    2.5833    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.6948    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    0.2481    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.5191    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2751   -1.9224    1.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -2.5019    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -1.8263    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368   -3.8166    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -4.5488    2.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -5.8045    3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -6.3698    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748   -5.6690    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6458   -6.1824    1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955   -4.3613    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307   -3.7603    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.9491    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -2.1703   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -0.3420   -0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -0.8017   -1.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5263   -1.5625   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -1.9165   -3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.3269   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.5181   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.3113   -2.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.5999   -2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    1.6332   -3.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7548    1.0988   -3.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    1.8667   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    2.9390   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    1.4173   -1.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8083    2.2983   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.9715   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    0.5815   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425    0.4364   -1.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    1.2135   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    1.9526   -1.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    1.2717   -3.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068    0.7784   -3.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.5685   -0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    0.4391    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.6724    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.4887    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    1.7022    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    1.8293    4.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.6449    4.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -0.5805    4.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.7453    5.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -0.6352    2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -1.8859    2.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.9682   -5.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.0569   -5.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.3014   -5.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    1.8786    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    1.8307   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.1200   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    3.6691    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.6270    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    1.9594    3.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    2.1537    2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.0534    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -0.1948    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192   -0.1927    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.3228    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -4.1413    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -6.3472    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754   -7.3478    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2224   -5.6915    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8961   -2.9073    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.6208    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -1.5928   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.9796   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -2.5403   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -2.4398   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    2.2625   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.0510   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    2.7500   -4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.1892   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.3985   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    3.3340   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    2.3149   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883    2.6772   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    2.1780   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.2016   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.4757   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -0.2166   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    1.6342   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    2.8061   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.5079    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    2.6018    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    2.7532    4.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.6813    6.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -2.6156    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -2.2189    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.5498   -6.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 35 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 31 55  1  0
 55 57  1  0
 55 56  2  0
 19 13  1  0
 53 47  1  0
  4 58  1  0
  4 59  1  0
  2  1  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  6
 10 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 18 72  1  0
 20 73  1  0
 23 74  1  0
 24 75  1  1
 25 76  1  0
 25 77  1  0
 26 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 42 43  1  0
 44 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 52 97  1  0
 54 98  1  0
 57 99  1  0
M  END


  Mrv1533004181500042D          

 55 56  0  0  0  0            999 V2000
  -10.0026   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   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
    2.1434    1.2375    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CO)C(=O)OCC(NC(=O)C(CCCNC(N)=N)NC(=O)C1=CC=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N10O13/c33-31(34)37-11-3-7-17(39-25(48)15-5-1-9-21(44)23(15)46)27(50)41-19(13-43)30(54)55-14-20(29(52)53)42-28(51)18(8-4-12-38-32(35)36)40-26(49)16-6-2-10-22(45)24(16)47/h1-2,5-6,9-10,17-20,43-47H,3-4,7-8,11-14H2,(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,52,53)(H4,33,34,37)(H4,35,36,38)

> <INCHI_KEY>
YEDLPYZUUMOKKH-UHFFFAOYSA-N

> <FORMULA>
C32H44N10O13

> <MOLECULAR_WEIGHT>
776.761

> <EXACT_MASS>
776.308931517

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31408429824667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-[(2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-hydroxypropanoyl)oxy]propanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-6.43632648768566

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.9808178715050975

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9997721420281982

> <JCHEM_PKA_STRONGEST_BASIC>
12.497269934497712

> <JCHEM_POLAR_SURFACE_AREA>
404.95

> <JCHEM_REFRACTIVITY>
210.1884

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-[(2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-hydroxypropanoyl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  N   UNK     0     -18.672  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -17.338  -6.930   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0     -16.004  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   53                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   45   52                                                  
CONECT   52   51                                                            
CONECT   53   23   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-[(5-Carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoate	Generator

Chemical Formula

C₃₂H₄₄N₁₀O₁₃

Average Mass

776.7610 Da

Monoisotopic Mass

776.30893 Da

IUPAC Name

2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-[(2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-hydroxypropanoyl)oxy]propanoic acid

Traditional Name

2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-[(2-{5-carbamimidamido-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}-3-hydroxypropanoyl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CO)C(=O)OCC(NC(=O)C(CCCNC(N)=N)NC(=O)C1=CC=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C32H44N10O13/c33-31(34)37-11-3-7-17(39-25(48)15-5-1-9-21(44)23(15)46)27(50)41-19(13-43)30(54)55-14-20(29(52)53)42-28(51)18(8-4-12-38-32(35)36)40-26(49)16-6-2-10-22(45)24(16)47/h1-2,5-6,9-10,17-20,43-47H,3-4,7-8,11-14H2,(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,52,53)(H4,33,34,37)(H4,35,36,38)

InChI Key

YEDLPYZUUMOKKH-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Serine or derivatives
Alpha-amino acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Dicarboxylic acid or derivatives
Benzenoid
Guanidine
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
Imine
Organonitrogen 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	-0.74	ALOGPS
logP	-6.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	404.95 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	210.19 m³·mol⁻¹	ChemAxon
Polarizability	77.31 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

75220812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid (NP0170569)

MOL for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D MOL for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D SDF for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D-SDF for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

PDB for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D PDB for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

SMILES for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

INCHI for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

Structure for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D Structure for NP0170569 (2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-({2-[(5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)