NP-MRD: Showing NP-Card for (2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid (NP0171514)

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Record Information

Version

2.0

Created at

2022-09-03 08:03:49 UTC

Updated at

2022-09-03 08:03:49 UTC

NP-MRD ID

NP0171514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid

Description

(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210032D          

 58 60  0  0  1  0            999 V2000
   -4.4160    5.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    5.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    7.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    6.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    7.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    7.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    7.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    8.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    8.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6107    8.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890    8.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066    8.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    7.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2378    6.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    5.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358    5.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6162    6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2535    5.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693    9.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    9.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850    8.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477    9.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144   10.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5476   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339   10.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398   11.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   11.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   10.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847   10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    9.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789    9.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632    9.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    9.4704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1754   10.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   10.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    9.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    9.3029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8838    8.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    8.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    9.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   10.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   10.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   11.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   10.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   10.6060    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 36 44  2  0  0  0  0
 33 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  4  0  0  0
 47 49  2  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 50 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
    3.3197    1.7172   -2.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.9514   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.8885   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.1418   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -0.0107    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -0.7025    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.8714    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.4460    3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -2.5486    4.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -3.5094    3.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -4.2039    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -5.2905    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -4.9315    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -3.8196    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -3.8391    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -2.7554    1.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0233   -1.4694    1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.3346    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.3913   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.9804    1.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5523    1.0254    2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.7557    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.5232    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    2.9646    3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    3.4062    3.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    3.3262    4.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    3.9021    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    4.0597    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    4.2546    2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.1232    0.6930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    2.5141   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    1.7967   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    3.6532   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    4.5511   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.4226   -2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    5.1334   -2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    5.8785   -3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    5.5027   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    6.1954   -5.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    7.2858   -5.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    7.6739   -5.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    6.9642   -4.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    7.3636   -3.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    4.0555   -2.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.8930    1.8077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7223   -1.8108    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -4.2504    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -5.4084    2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -4.2988    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -5.4630    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8858   -6.5042   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -6.5278   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -5.2899   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -4.2947   -2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -4.6211   -2.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -4.4371   -3.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912   -5.0810   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059   -5.1852   -0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    1.2201   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    2.7588   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.7293   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    0.5466   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    0.1545   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    2.6972   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    2.3335   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683    1.8735    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    0.7415   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -0.7413   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    0.4022    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.0589    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -0.9968    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -2.3072    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -2.6576    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -0.6850    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.8640    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -3.1584    4.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.0513    4.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -2.9255    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9117   -4.7104    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9433   -4.0696    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -2.8325    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -3.9152    2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -4.8621    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -2.8685    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.9281    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    0.2458    3.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.9753    3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.3393    3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.6207    4.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    1.4433    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    1.0496    4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7151    3.0932    4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56125  1  0
M  END


  Mrv1652309032210032D          

 58 60  0  0  1  0            999 V2000
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    9.5850    8.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8144   10.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5476   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2847   10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7632    9.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7971    9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
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 36 44  2  0  0  0  0
 33 44  1  0  0  0  0
 16 45  1  0  0  0  0
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 55 57  1  0  0  0  0
 50 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0171514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)N=C(O)C1=COC(=N1)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H]1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H67N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-38(31(2)39(51)44-34-24-19-22-29-48(56)42(34)53)58-43(54)35(25-20-21-28-47(55)32(3)49)45-40(52)36-30-57-41(46-36)33-23-17-18-26-37(33)50/h17-18,23,26,30-31,34-35,38,50,55-56H,4-16,19-22,24-25,27-29H2,1-3H3,(H,44,51)(H,45,52)/t31-,34-,35+,38+/m1/s1

> <INCHI_KEY>
JJWFEHNQRVSVKR-DAQOVEFGSA-N

> <FORMULA>
C43H67N5O10

> <MOLECULAR_WEIGHT>
814.034

> <EXACT_MASS>
813.488793377

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45556282259588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
8.959186153999998

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.427340570777191

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.935553696815193

> <JCHEM_PKA_STRONGEST_BASIC>
1.4014783789917065

> <JCHEM_POLAR_SURFACE_AREA>
218.81999999999996

> <JCHEM_REFRACTIVITY>
229.65319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.243  10.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.160  11.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.670  10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.587  11.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.097  11.580   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.014  12.674   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.524  12.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.559  13.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.048  12.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.132  14.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.621  13.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.705  14.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.194  14.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.277  15.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.767  15.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.850  16.193   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.340  15.802   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.423  16.896   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.017  18.382   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.913  16.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.319  15.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.809  14.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.215  13.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.704  12.753   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      19.111  11.267   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      18.027  10.173   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.600  10.876   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.684  11.971   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.006   9.391   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      15.996  17.600   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.486  17.209   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.892  15.724   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.569  18.304   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.320  19.823   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.689  20.529   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.783  19.446   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.303  19.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.848  21.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.367  21.384   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.343  20.192   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.798  18.752   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.278  18.503   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.734  17.063   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      20.091  18.070   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.444  17.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.527  18.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.955  18.069   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.548  19.554   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       7.871  16.974   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.382  17.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.383  16.193   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.844  16.243   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.923  17.477   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.314  18.966   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       4.722  19.590   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0       4.772  21.129   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.088  18.877   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.322  19.798   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   36   33                                                       
CONECT   45   16   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-N-[(3R)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidate	Generator

Chemical Formula

C₄₃H₆₇N₅O₁₀

Average Mass

814.0340 Da

Monoisotopic Mass

813.48879 Da

IUPAC Name

(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid

Traditional Name

(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)N=C(O)C1=COC(=N1)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C43H67N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-38(31(2)39(51)44-34-24-19-22-29-48(56)42(34)53)58-43(54)35(25-20-21-28-47(55)32(3)49)45-40(52)36-30-57-41(46-36)33-23-17-18-26-37(33)50/h17-18,23,26,30-31,34-35,38,50,55-56H,4-16,19-22,24-25,27-29H2,1-3H3,(H,44,51)(H,45,52)/t31-,34-,35+,38+/m1/s1

InChI Key

JJWFEHNQRVSVKR-DAQOVEFGSA-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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Phenyl-1,3-oxazole
Caprolactam
2,4-disubstituted 1,3-oxazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Azepane
Phenol
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Oxazole
Azole
Acetamide
Acetohydroxamic acid
Heteroaromatic compound
Lactam
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
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	6.29	ALOGPS
logP	8.96	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	218.82 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	229.65 m³·mol⁻¹	ChemAxon
Polarizability	93.46 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

162976954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid (NP0171514)

MOL for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

3D MOL for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

3D SDF for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

3D-SDF for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

PDB for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

3D PDB for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

SMILES for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

INCHI for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

Structure for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)

3D Structure for NP0171514 ((2r,3s)-n-[(3r)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyloctadecanimidic acid)