NP-MRD: Showing NP-Card for n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid (NP0259846)

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Record Information

Version

2.0

Created at

2022-09-08 01:50:56 UTC

Updated at

2022-09-08 01:50:56 UTC

NP-MRD ID

NP0259846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid

Description

N-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510392D          

 74 76  0  0  0  0            999 V2000
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    7.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    6.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    7.1987    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
    0.7145    7.0125    0.0000 O   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    5.3625    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
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    0.7145    3.7125    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    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
  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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 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  2  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 12 62  1  0  0  0  0
 62 63  2  0  0  0  0
 38 64  1  0  0  0  0
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 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
M  END

     RDKit          3D

162164  0  0  0  0  0  0  0  0999 V2000
    8.1464   -3.7964   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -2.4858   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -1.5891   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -1.7996   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128   -0.5115   -0.7464 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5407    0.2199   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.4531   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -0.4252   -1.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.2259   -1.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1436   -0.6055   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.9205   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -3.0289   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -3.9129   -1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -3.5092   -0.8926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3262   -4.7998   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -5.9367   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -6.7876   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -7.9047   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -8.1675   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -7.3117   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -6.2197   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -3.5089    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -4.2010    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.8978    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -2.1189    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.9798    1.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5286   -4.1641    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -4.2880    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -3.0629    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -5.4351    2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6652   -1.4676   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7186    2.4065   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100    1.7985   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    3.7928   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2409    0.2630   -0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512   -0.9951   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    0.4353    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.9377   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7913    1.8337    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2990    5.1175   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    1.6517    0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.6920    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.4040    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -0.6552    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.6792    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -1.4523    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133    0.5341    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227   -4.5014   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251510392D          

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  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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 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  2  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 12 62  1  0  0  0  0
 62 63  2  0  0  0  0
 38 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N(C)C)C(=O)NC1COC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(COC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N(C)C1=O)NC(=O)C(CC(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)

> <INCHI_KEY>
XTOBKTSIRIHFRH-UHFFFAOYSA-N

> <FORMULA>
C56H88N8O10

> <MOLECULAR_WEIGHT>
1033.366

> <EXACT_MASS>
1032.662341066

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
114.98866837158164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,13-dibenzyl-19-[2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl}-2-(dimethylamino)-4-methylpentanamide

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.713639987999997

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.388549789677391

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.788247013710295

> <JCHEM_PKA_STRONGEST_BASIC>
8.102214670227559

> <JCHEM_POLAR_SURFACE_AREA>
198.52000000000004

> <JCHEM_REFRACTIVITY>
284.5398000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3,13-dibenzyl-19-[2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl}-2-(dimethylamino)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.299  14.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.504  12.951   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573  13.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.295  12.957   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.002   9.240   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.834   4.759   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       1.136   7.861   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      14.670   0.770   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   62                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   64                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   12   63                                                  
CONECT   63   62                                                            
CONECT   64   38   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   67   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

View in JSmol

Synonyms

Value	Source
N-(3,13-Dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidate	Generator

Chemical Formula

C₅₆H₈₈N₈O₁₀

Average Mass

1033.3660 Da

Monoisotopic Mass

1032.66234 Da

IUPAC Name

N-{3,13-dibenzyl-19-[2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl}-2-(dimethylamino)-4-methylpentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(N(C)C)C(=O)NC1COC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(COC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N(C)C1=O)NC(=O)C(CC(C)C)N(C)C

InChI Identifier

InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)

InChI Key

XTOBKTSIRIHFRH-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Leucine or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Lactone
Lactam
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.77	ALOGPS
logP	5.71	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	284.54 m³·mol⁻¹	ChemAxon
Polarizability	114.99 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

9833164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid (NP0259846)

MOL for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for NP0259846 (n-(3,13-dibenzyl-19-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl)-2-(dimethylamino)-4-methylpentanimidic acid)