NP-MRD: Showing NP-Card for 2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0246832)

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Record Information

Version

2.0

Created at

2022-09-07 08:25:22 UTC

Updated at

2022-09-07 08:25:22 UTC

NP-MRD ID

NP0246832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid

Description

2-[({3-[(6-Bromo-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid is found in Theonella swinhoei. 2-[({3-[(6-Bromo-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518552D          

 60 62  0  0  0  0            999 V2000
    4.4713    6.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    7.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    5.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    4.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   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    2.0625    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
    1.4289    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    4.1501    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   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 C   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
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    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
    1.0934    6.5287    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
    2.1255    7.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   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
    6.4302    2.0625    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
    7.8592    2.0625    0.0000 C   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
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 N   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 O   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
  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
  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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  1  0  0  0  0
 19 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 27 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   12.2050   -2.5907   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7945   -1.6602   -1.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091   -1.1919   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5942   -1.9537    0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3683    0.0712   -0.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573    0.4867   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -0.3710   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -0.0577   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    1.2066   -0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6891    1.2195   -1.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    0.6700   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.1746    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    0.6705   -1.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.0777   -0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0107    1.0948   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.0391    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    2.4659    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    3.5332    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    3.8833    1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    3.2301    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    3.1903    2.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    2.5697    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5084    3.5026   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    4.7254   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    5.9560   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    6.7776   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989    6.1024   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423    6.4859   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746    5.5519   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139    6.0088   -0.7947 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301    4.2775   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.8985   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    4.8139   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.3491   -0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    0.0641   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.5473   -1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.7362    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6524   -0.5378    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -1.3924    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.2348    4.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665   -0.8361    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -2.1129    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -2.4248   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.2030    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -4.3143    0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -3.3040   -0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7708   -4.5603   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -4.9234   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -6.2638   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -5.3264   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -3.1629    1.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -3.2776    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -4.0576    2.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3157   -3.7705    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -2.1790   -0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.9987   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.8012   -2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    2.4519   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    3.0420   -1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.0657    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.8825    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -2.5514   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    0.6847    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    0.2743   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.5517   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526   -0.2081    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -1.4551   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.8884   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -0.0984   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    1.0561    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.6544   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    1.1014   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.3058    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.6128   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.5358    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.9264    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5297    2.8607    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    1.5803    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    4.4180    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    3.2391   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    4.7900    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.4474    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    3.6541   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    2.9748   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    6.2230   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    7.7619    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174    7.4838   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6519    3.5320   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61122  1  0
M  END


  Mrv1533004191518552D          

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M  END
> <DATABASE_ID>
NP0246832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CC2=CNC3=CC(Br)=CC=C23)NC(=O)C(CC(C)C)N(C)C1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62BrN11O8/c1-21(2)16-31-37(57)52(6)32(17-22(3)4)36(56)48-30(18-24-20-46-29-19-25(41)12-13-26(24)29)34(54)44-14-8-7-10-27(35(55)47-23(5)33(53)49-31)50-40(60)51-28(38(58)59)11-9-15-45-39(42)43/h12-13,19-23,27-28,30-32,46H,7-11,14-18H2,1-6H3,(H,44,54)(H,47,55)(H,48,56)(H,49,53)(H,58,59)(H4,42,43,45)(H2,50,51,60)

> <INCHI_KEY>
VSWORHNYRRXESF-UHFFFAOYSA-N

> <FORMULA>
C40H62BrN11O8

> <MOLECULAR_WEIGHT>
904.909

> <EXACT_MASS>
903.396621

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
93.36379690786592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-0.3582813998035232

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.747191793184898

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399160775885776

> <JCHEM_PKA_STRONGEST_BASIC>
12.19262454415765

> <JCHEM_POLAR_SURFACE_AREA>
292.83000000000004

> <JCHEM_REFRACTIVITY>
236.3929000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.346  11.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.129  12.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.337  14.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.704  12.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.496  10.772   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.002  11.092   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.772   9.758   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.304   9.597   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.742   8.614   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.316   9.197   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.828   4.628   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.335   4.308   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.105   5.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.611   5.962   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.087   7.427   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -8.593   7.747   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -6.056   8.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.550   8.251   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.074   6.786   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.041  12.187   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.968  13.090   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336   6.930   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   44                                                  
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   27                                                  
CONECT   34   22   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44                                                            
CONECT   46   14   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   50   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-[({3-[(6-bromo-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₄₀H₆₂BrN₁₁O₈

Average Mass

904.9090 Da

Monoisotopic Mass

903.39662 Da

IUPAC Name

2-[({3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid

Traditional Name

2-[({3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CC2=CNC3=CC(Br)=CC=C23)NC(=O)C(CC(C)C)N(C)C1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C40H62BrN11O8/c1-21(2)16-31-37(57)52(6)32(17-22(3)4)36(56)48-30(18-24-20-46-29-19-25(41)12-13-26(24)29)34(54)44-14-8-7-10-27(35(55)47-23(5)33(53)49-31)50-40(60)51-28(38(58)59)11-9-15-45-39(42)43/h12-13,19-23,27-28,30-32,46H,7-11,14-18H2,1-6H3,(H,44,54)(H,47,55)(H,48,56)(H,49,53)(H,58,59)(H4,42,43,45)(H2,50,51,60)

InChI Key

VSWORHNYRRXESF-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
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Arginine or derivatives
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Isourea
Guanidine
Lactam
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Imine
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.34	ALOGPS
logP	-0.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	292.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	236.39 m³·mol⁻¹	ChemAxon
Polarizability	93.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

75113071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0246832)

MOL for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0246832 (2-[({3-[(6-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)