NP-MRD: Showing NP-Card for Veraguamide L (NP0009929)

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Record Information

Version

2.0

Created at

2021-01-05 19:37:14 UTC

Updated at

2021-07-15 17:04:39 UTC

NP-MRD ID

NP0009929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Veraguamide L

Provided By

NPAtlas

Description

8-Bromo-N-[1-({1-[(1-{2-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)(methyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)oxy]-3-methyl-1-oxobutan-2-yl}(methyl)carbamoyl)-2-methylpropyl]-3-hydroxy-2-methyloct-7-ynimidic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Veraguamide L is found in Oscillatoria margaritifera. Based on a literature review very few articles have been published on 8-bromo-N-[1-({1-[(1-{2-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)(methyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)oxy]-3-methyl-1-oxobutan-2-yl}(methyl)carbamoyl)-2-methylpropyl]-3-hydroxy-2-methyloct-7-ynimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

115115  0  0  0  0            999 V2000
   -9.5571    0.2057    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2935    0.2765   -0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0826    0.8918   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    2.1807   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292    2.8402    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    2.8346   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0717    3.8892    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1906    4.9517    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    4.5608   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    2.0734   -1.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    2.5499   -2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.9636   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    0.6231   -1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    0.2243    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1153    0.9271    1.6455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9756   -0.2137    2.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7745   -1.4709    1.8050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9872   -0.8206    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.2825    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.6545   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.5286    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983   -2.5603    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -2.7377    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -2.8740    2.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.8011    1.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1244   -4.2109    1.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5223   -5.2916    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -4.3600    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -2.4676   -0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -3.1025   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -1.4483   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.8696    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -0.9519   -1.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7775    0.2949   -0.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.3798    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193   -0.6280    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    1.6926    0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4478    1.3539    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    2.2274   -0.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1570    1.3375   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    3.5935   -0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6963    3.8837    0.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0820    5.3862    0.4022 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8867    6.1845    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051    6.8627    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    7.9507    1.0421 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.8477   -1.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8356   -3.1975   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.1590   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -3.7747    0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2609   -3.5767   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -4.0803    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2339   -0.6602    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6189   -0.0684    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    1.0989    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3370   -0.7507   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1620    0.8392   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    3.5761   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    3.5550    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542    4.7965    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    5.9311    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    4.9054   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    5.1408   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    5.2734    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    3.8364   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    1.6753   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    3.4074   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.8036   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.3985    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    1.6349    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    1.3707    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.2845    3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.0508    3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -1.8500    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -2.1410    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.6053    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -2.1410    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -4.3782    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -5.8312    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -5.0058    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -6.1239    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -5.4072    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -3.6184    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -4.2594    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -3.1347   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -2.4535   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -4.0991   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.7466   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    1.1879   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.4162    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.0273    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527    1.5498    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    0.2802    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    2.2504   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    1.3238   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    4.3543   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    3.9449   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    3.8583    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    3.3683    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700    5.5617   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232    5.6149    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -2.0154   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -3.6429   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -3.2484   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -3.9171   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.0687   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.4239   -3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -1.5338   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -4.6097    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -3.4126   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -4.4954   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -2.7071   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -4.2443    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -5.0835   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -3.4013   -0.2738 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 37 39  1  0  0  0  0
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 41 42  1  0  0  0  0
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 44 45  3  0  0  0  0
 45 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 21 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 18 14  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  6 58  1  6  0  0  0
  7 59  1  1  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
 11 66  1  0  0  0  0
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 11 68  1  0  0  0  0
 14 69  1  6  0  0  0
 15 70  1  0  0  0  0
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 16 72  1  0  0  0  0
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 21 76  1  1  0  0  0
 25 77  1  1  0  0  0
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 43101  1  0  0  0  0
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 51112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
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M  END

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
   -9.5571    0.2057    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2935    0.2765   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0826    0.8918   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    2.1807   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292    2.8402    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    2.8346   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0717    3.8892    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1906    4.9517    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    4.5608   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    2.0734   -1.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    2.5499   -2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.9636   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    0.6231   -1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1153    0.9271    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -0.2137    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.4709    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -0.8206    0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.2825    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.6545   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.5286    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120353D          

115115  0  0  0  0            999 V2000
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 52114  1  0  0  0  0
 52115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C#CBr)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)O[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27-,28+,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
XFJWITCKHVUBEG-UHFFFAOYSA-N

> <FORMULA>
C38H63BrN4O9

> <MOLECULAR_WEIGHT>
799.845

> <EXACT_MASS>
798.377843

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.39495121733515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2S)-2-{[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl (2R)-2-[(2S)-2-[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynamido]-N,3-dimethylbutanamido]-3-methylbutanoate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.369999999999998

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.924048902016438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.340624690461834

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0854919792020183

> <JCHEM_POLAR_SURFACE_AREA>
162.85999999999999

> <JCHEM_REFRACTIVITY>
199.49920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2S)-2-{[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl (2R)-2-[(2S)-2-[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynamido]-N,3-dimethylbutanamido]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
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    5.3775    7.9507    1.0421 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.8477   -1.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8356   -3.1975   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.1590   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -3.7747    0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2609   -3.5767   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -4.0803    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1171   -0.0508    3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -1.8500    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -2.1410    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.6053    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -2.1410    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -4.3782    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -5.8312    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -5.0058    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -6.1239    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -5.4072    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -3.6184    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -4.2594    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -3.1347   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -2.4535   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -4.0991   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.7466   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    1.1879   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.4162    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.0273    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527    1.5498    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    0.2802    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    2.2504   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    1.3238   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    4.3543   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    3.9449   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    3.8583    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    3.3683    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700    5.5617   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232    5.6149    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -2.0154   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -3.6429   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -3.2484   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -3.9171   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.0687   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.4239   -3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -1.5338   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -4.6097    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -3.4126   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -4.4954   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -2.7071   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -4.2443    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -5.0835   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -3.4013   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  3  0
 45 46  1  0
 33 47  1  0
 47 48  1  0
 47 49  1  0
 21 50  1  0
 50 51  1  0
 50 52  1  0
 18 14  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  6 58  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
  9 65  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
 14 69  1  6
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  1
 25 77  1  1
 26 78  1  1
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 33 88  1  6
 34 89  1  0
 37 90  1  1
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  6
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 47102  1  1
 48103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 49108  1  0
 50109  1  1
 51110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 52115  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.557   0.206   1.053  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.293   0.277  -0.436  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.083   0.892  -0.747  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.735   2.181  -0.429  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.629   2.840   0.206  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.481   2.835  -0.745  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.072   3.889   0.274  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.191   4.952   0.284  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.791   4.561  -0.182  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.435   2.073  -1.309  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.017   2.550  -2.683  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.702   0.964  -0.859  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.747   0.623  -1.678  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.925   0.224   0.353  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.115   0.927   1.646  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.976  -0.214   2.677  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.774  -1.471   1.805  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.987  -0.821   0.695  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.737  -1.283   0.286  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.059  -0.655  -0.558  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.107  -2.529   0.798  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.698  -2.560   0.445  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.270  -2.738   1.384  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.181  -2.874   2.582  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.718  -2.801   1.269  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.124  -4.211   1.708  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.522  -5.292   0.881  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.626  -4.360   1.754  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.294  -2.468  -0.011  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.832  -3.103  -1.226  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.297  -1.448  -0.004  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.560  -0.870   1.131  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.087  -0.952  -1.129  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.777   0.295  -0.743  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.764   0.380   0.250  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.119  -0.628   0.888  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.434   1.693   0.584  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.448   1.354   1.651  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.138   2.227  -0.623  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.157   1.337  -1.041  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.674   3.594  -0.488  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.696   3.884   0.550  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.082   5.386   0.402  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.887   6.184   0.609  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.905   6.863   0.767  0.00  0.00           C+0
HETATM   46 Br   UNK     0       5.378   7.951   1.042  0.00  0.00          Br+0
HETATM   47  C   UNK     0       5.207  -1.848  -1.597  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.836  -3.197  -2.086  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.993  -1.159  -2.727  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.614  -3.775   0.057  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.261  -3.577  -1.402  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.047  -4.080   0.223  0.00  0.00           C+0
HETATM   53  H   UNK     0     -10.234  -0.660   1.226  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.619  -0.068   1.618  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.057   1.099   1.459  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.337  -0.751  -0.830  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.162   0.839  -0.872  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.791   3.576  -1.624  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.996   3.555   1.290  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.854   4.797   1.168  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.679   5.931   0.340  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.780   4.905  -0.667  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.022   5.141  -1.087  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.469   5.273   0.633  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.972   3.836  -0.278  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.614   1.675  -3.225  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.356   3.407  -2.598  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.966   2.804  -3.204  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.911  -0.399   0.197  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.299   1.635   1.848  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.133   1.371   1.761  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.951  -0.285   3.190  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.117  -0.051   3.339  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.690  -1.850   1.382  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.171  -2.141   2.392  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.278  -2.605   1.869  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.180  -2.141   2.059  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.759  -4.378   2.764  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.318  -5.831   0.286  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.716  -5.006   0.210  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.097  -6.124   1.521  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.856  -5.407   1.407  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.099  -3.618   1.078  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.967  -4.259   2.796  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.707  -3.135  -1.250  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.089  -2.454  -2.101  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.240  -4.099  -1.415  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.476  -0.747  -2.059  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.509   1.188  -1.251  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.681   2.416   0.913  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.283   2.027   2.522  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.453   1.550   1.249  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.364   0.280   1.987  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.394   2.250  -1.507  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.224   1.324  -2.021  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.836   4.354  -0.294  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.104   3.945  -1.471  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.306   3.858   1.603  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.668   3.368   0.427  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.570   5.562  -0.556  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.823   5.615   1.203  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.996  -2.015  -0.805  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.805  -3.643  -2.499  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.148  -3.248  -2.929  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.599  -3.917  -1.248  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.952  -0.069  -2.515  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.442  -1.424  -3.663  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.033  -1.534  -2.740  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.022  -4.610   0.503  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.206  -3.413  -1.964  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.734  -4.495  -1.741  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.622  -2.707  -1.574  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.301  -4.244   1.296  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.210  -5.083  -0.304  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.755  -3.401  -0.274  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10   58                                             
CONECT    7    6    8    9   59                                             
CONECT    8    7   60   61   62                                             
CONECT    9    7   63   64   65                                             
CONECT   10    6   11   12                                                  
CONECT   11   10   66   67   68                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17   72   73                                             
CONECT   17   16   18   74   75                                             
CONECT   18   17   19   14                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   50   76                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   77                                             
CONECT   26   25   27   28   78                                             
CONECT   27   26   79   80   81                                             
CONECT   28   26   82   83   84                                             
CONECT   29   25   30   31                                                  
CONECT   30   29   85   86   87                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   47   88                                             
CONECT   34   33   35   89                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   90                                             
CONECT   38   37   91   92   93                                             
CONECT   39   37   40   41   94                                             
CONECT   40   39   95                                                       
CONECT   41   39   42   96   97                                             
CONECT   42   41   43   98   99                                             
CONECT   43   42   44  100  101                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   33   48   49  102                                             
CONECT   48   47  103  104  105                                             
CONECT   49   47  106  107  108                                             
CONECT   50   21   51   52  109                                             
CONECT   51   50  110  111  112                                             
CONECT   52   50  113  114  115                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   21                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  230    0
END

RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-Bromo-N-[1-({1-[(1-{2-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)(methyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)oxy]-3-methyl-1-oxobutan-2-yl}(methyl)carbamoyl)-2-methylpropyl]-3-hydroxy-2-methyloct-7-ynimidate	Generator

Chemical Formula

C₃₈H₆₃BrN₄O₉

Average Mass

799.8450 Da

Monoisotopic Mass

798.37784 Da

IUPAC Name

(2R)-1-[(2S)-2-{[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl (2R)-2-[(2S)-2-[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynamido]-N,3-dimethylbutanamido]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C(C)C)N(C)C(=O)C1CCCN1C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C)C(O)CCCC#CBr)C(C)C)C(C)C

InChI Identifier

InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)

InChI Key

XFJWITCKHVUBEG-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Oscillatoria margaritifera	NPAtlas	21488639

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alpha-amino acid ester
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Haloacetylene or derivatives
Azacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	4.47	ALOGPS
logP	4.37	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	199.5 m³·mol⁻¹	ChemAxon
Polarizability	84.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008457

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53262812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Veraguamide L (NP0009929)

MOL for NP0009929 (Veraguamide L)

3D MOL for NP0009929 (Veraguamide L)

3D SDF for NP0009929 (Veraguamide L)

3D-SDF for NP0009929 (Veraguamide L)

PDB for NP0009929 (Veraguamide L)

3D PDB for NP0009929 (Veraguamide L)

SMILES for NP0009929 (Veraguamide L)

INCHI for NP0009929 (Veraguamide L)

Structure for NP0009929 (Veraguamide L)

3D Structure for NP0009929 (Veraguamide L)