NP-MRD: Showing NP-Card for 4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid (NP0281535)

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Record Information

Version

2.0

Created at

2022-09-09 07:56:44 UTC

Updated at

2022-09-09 07:56:44 UTC

NP-MRD ID

NP0281535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Description

4-{[Hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209562D          

 48 50  0  0  0  0            999 V2000
    0.9444  -10.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -8.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -7.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -7.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -6.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -6.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -5.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -5.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -8.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -9.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -9.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -9.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380  -10.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415  -10.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053  -10.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812  -11.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848  -11.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485  -11.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520  -11.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9158  -10.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193  -10.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591  -11.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626  -11.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953  -12.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918  -12.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245  -12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607  -13.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572  -13.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005  -13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040  -14.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367  -14.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144  -11.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080  -10.7588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -7.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -7.4607    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 31 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 44  2  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.8976    3.3542    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    2.1194    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    1.8591    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5605    2.9510    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    1.4652   -0.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0202    0.2860   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.9008    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.7914    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.5646    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5801   -2.7651   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -3.2710   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -2.9432    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.9519    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.9405    1.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -2.4375    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    2.5755   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    3.7185   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    2.6034   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    3.9744   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4983   -1.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5907    1.5297   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.5419    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    1.6072    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.5834    0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.7561    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -0.4002    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.6921    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.4937    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.1342    1.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0983   -0.6359    2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -1.9745    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706   -3.0318    2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1051   -4.3030    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4402   -4.4937    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605   -5.7935    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3201   -3.4567    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540   -2.1775    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    0.9749    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    0.4761   -0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2836   -0.0653   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6766   -0.2955   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6527   -1.4559   -1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9078    0.1919   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    2.0368    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8235    1.2318   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.9388   -4.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.2871   -4.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    3.2763    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    4.2801    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5691    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    2.0725    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.2513    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    0.9558    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.9423    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.7574    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    2.9518   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    1.1372   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -1.4436    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.8851   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -3.5146   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -2.3678   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6357   -3.7375    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4464   -3.3011    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6090    4.6226   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    4.3256   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    4.0109   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.5685   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.6258   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.3927   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.6118    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    2.3792    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -2.1241   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5190   -0.7663    3.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9599    0.0177    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -2.8585    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7647   -6.0737    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8969    0.6352   -3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8925    1.8108   -5.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5874   -3.8519 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
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  5 16  1  0
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 16 18  1  0
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 45 23  1  0
 37 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  8 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 44 96  1  0
 27 80  1  0
 29 81  1  1
 38 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 40 93  1  0
 40 94  1  0
 43 95  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  1  0
M  END


  Mrv1652309092209562D          

 48 50  0  0  0  0            999 V2000
    0.9444  -10.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -8.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -7.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -7.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -6.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -6.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -5.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -5.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -8.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -9.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -9.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -9.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380  -10.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415  -10.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053  -10.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812  -11.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848  -11.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485  -11.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520  -11.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9158  -10.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193  -10.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591  -11.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626  -11.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953  -12.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918  -12.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245  -12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607  -13.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572  -13.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005  -13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040  -14.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367  -14.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144  -11.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080  -10.7588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -7.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -7.4607    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 31 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 44  2  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1CCCCN1C)C(=O)N(C)C(CCC1=NC(=CS1)C(O)=NC(CC(C)C(O)=O)CC1=CC=C(O)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)

> <INCHI_KEY>
OPSFAUGRWOZBRK-UHFFFAOYSA-N

> <FORMULA>
C36H55N5O6S

> <MOLECULAR_WEIGHT>
685.93

> <EXACT_MASS>
685.387305685

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31511471228659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <JCHEM_LOGP>
3.982186657556837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.243161735366958

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.030087297716658

> <JCHEM_PKA_STRONGEST_BASIC>
7.55537797577851

> <JCHEM_POLAR_SURFACE_AREA>
159.15

> <JCHEM_REFRACTIVITY>
188.26510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.763 -20.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.267 -18.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.259 -17.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.253 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.763 -15.964   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.755 -14.800   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.259 -13.345   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.771 -13.054   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.251 -12.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.262 -12.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.270 -11.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.766  -9.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.253  -9.561   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.755 -10.725   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.267 -10.434   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.275 -15.673   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.779 -14.218   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.283 -16.837   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.779 -18.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.796 -16.546   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.804 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.316 -17.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.324 -18.583   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.859 -18.452   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.458 -19.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.957 -20.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.010 -19.095   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.405 -21.693   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.905 -22.042   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.957 -20.918   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.457 -21.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.510 -20.143   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.009 -20.492   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.457 -21.966   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.957 -22.315   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.405 -23.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.905 -22.741   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.352 -23.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.300 -24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.800 -24.291   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.748 -26.114   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.247 -26.463   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.695 -27.238   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.293 -20.879   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       8.975 -20.083   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0       6.300 -15.091   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.812 -14.800   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.291 -13.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   25   45                                                       
CONECT   45   44   23                                                       
CONECT   46   20   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoate	Generator

Chemical Formula

C₃₆H₅₅N₅O₆S

Average Mass

685.9300 Da

Monoisotopic Mass

685.38731 Da

IUPAC Name

4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Traditional Name

4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-N,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CCCCN1C)C(=O)N(C)C(CCC1=NC(=CS1)C(O)=NC(CC(C)C(O)=O)CC1=CC=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)

InChI Key

OPSFAUGRWOZBRK-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Gamma amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
2-piperidinecarboxamide
Piperidinecarboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Medium-chain fatty acid
2-heteroaryl carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
2,4-disubstituted 1,3-thiazole
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Methyl-branched fatty acid
Monocyclic benzene moiety
Piperidine
N-acyl-amine
Benzenoid
Fatty acyl
Fatty acid
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Azole
Amino acid or derivatives
Amino acid
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Organic oxide
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	3.98	ChemAxon
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.15 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	188.27 m³·mol⁻¹	ChemAxon
Polarizability	76.32 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

163062747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid (NP0281535)

MOL for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D MOL for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D SDF for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D-SDF for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

PDB for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D PDB for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

SMILES for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

INCHI for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

Structure for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D Structure for NP0281535 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n,3-dimethylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)