NP-MRD: Showing NP-Card for 5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid (NP0197249)

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Record Information

Version

2.0

Created at

2022-09-04 15:28:30 UTC

Updated at

2022-09-04 15:28:31 UTC

NP-MRD ID

NP0197249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503012D          

 58 60  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
   -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
    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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 27 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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  2  0  0  0  0
 53 55  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   14.2599    0.1268   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7621   -0.3433   -1.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336    0.3511   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    1.7861   -0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438   -0.2781    0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -0.7893    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988    0.3234    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560   -0.3346   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    0.6430   -0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4813   -0.1159   -0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.3012    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.3945    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.4638    0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.2018    0.6328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9269    1.0016    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.2786    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    2.2758    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.7824    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    2.0920   -0.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    2.4758   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    3.5101   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    1.8547   -0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6019    2.8191   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    3.9886   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    4.3801    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    5.5221    1.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    5.9077    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    6.9858    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    7.0997    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6332    6.1604   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    5.0938   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500    4.9454   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    1.1198    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -0.2242    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.9246    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.8507   -0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3326   -1.3124    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -1.9414   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9588   -0.9254   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -2.1866    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.8869   -1.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -2.4144   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -2.3359   -3.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -3.0526   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6184   -4.1458   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -5.2714   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -4.9626   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -6.3396    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -2.0307   -0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -2.2678    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.9047    1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -2.8863   -0.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4431   -2.4601   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -2.6493    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.3879    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.2488    2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251    1.4049   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    1.2953   -2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9968    2.2374   -1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612    2.3258   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566    2.2969    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0439   -0.3355    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462   -1.4553    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2877   -1.4093   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163    0.9278    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436    0.9556   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141   -0.9121    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -1.0124   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    1.3690    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9887   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.3984   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.2023   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.8998    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    0.7270    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.3746    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    1.6818    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    2.3646    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    3.2654    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.6825    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    2.3078    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    2.0097   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    1.1238   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    3.2097   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    2.3439   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    3.8877    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    6.0349    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    7.7128    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0544    7.9388    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    6.2865   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183    4.3669   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.5870    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -0.0054   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -2.0582    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937   -0.4809    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -2.8883   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59119  1  0
M  END


  Mrv1533004251503012D          

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 56 57  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0197249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N11O8/c1-21(2)17-29-35(54)47-30(18-22(3)4)36(55)48-31(19-24-20-44-26-12-7-6-11-25(24)26)33(52)42-15-9-8-13-27(34(53)45-23(5)32(51)46-29)49-39(58)50-28(37(56)57)14-10-16-43-38(40)41/h6-7,11-12,20-23,27-31,44H,8-10,13-19H2,1-5H3,(H,42,52)(H,45,53)(H,46,51)(H,47,54)(H,48,55)(H,56,57)(H4,40,41,43)(H2,49,50,58)

> <INCHI_KEY>
XOVLFOXGZHDKTM-UHFFFAOYSA-N

> <FORMULA>
C39H61N11O8

> <MOLECULAR_WEIGHT>
811.986

> <EXACT_MASS>
811.470457968

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.36193451661507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.3507161362663322

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.710623048742342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399160775711873

> <JCHEM_PKA_STRONGEST_BASIC>
12.14221476807617

> <JCHEM_POLAR_SURFACE_AREA>
301.62

> <JCHEM_REFRACTIVITY>
223.87340000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       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  C   UNK     0      -6.056   8.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.550   8.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.074   6.786   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.968  13.090   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   58  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   42                                                  
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   44                                                  
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   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   24   27                                                  
CONECT   33   22   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
CONECT   44   14   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-[({2,5,8,11,14-pentahydroxy-3-[(1H-indol-3-yl)methyl]-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl}-C-hydroxycarbonimidoyl)amino]pentanoate	Generator

Chemical Formula

C₃₉H₆₁N₁₁O₈

Average Mass

811.9860 Da

Monoisotopic Mass

811.47046 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C39H61N11O8/c1-21(2)17-29-35(54)47-30(18-22(3)4)36(55)48-31(19-24-20-44-26-12-7-6-11-25(24)26)33(52)42-15-9-8-13-27(34(53)45-23(5)32(51)46-29)49-39(58)50-28(37(56)57)14-10-16-43-38(40)41/h6-7,11-12,20-23,27-31,44H,8-10,13-19H2,1-5H3,(H,42,52)(H,45,53)(H,46,51)(H,47,54)(H,48,55)(H,56,57)(H4,40,41,43)(H2,49,50,58)

InChI Key

XOVLFOXGZHDKTM-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
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Isourea
Guanidine
Organoheterocyclic compound
Azacycle
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Imine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	0.46	ALOGPS
logP	-1.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	301.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	223.87 m³·mol⁻¹	ChemAxon
Polarizability	86.36 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid (NP0197249)

MOL for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D MOL for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D SDF for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D-SDF for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

PDB for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D PDB for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

SMILES for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

INCHI for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

Structure for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D Structure for NP0197249 (5-carbamimidamido-2-({[2,5,8,11,14-pentahydroxy-3-(1h-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)