NP-MRD: Showing NP-Card for 4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid (NP0162611)

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Record Information

Version

2.0

Created at

2022-09-02 21:02:55 UTC

Updated at

2022-09-02 21:02:55 UTC

NP-MRD ID

NP0162611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-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-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 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-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223022D          

 49 51  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
    2.5647  -10.4230    0.0000 O   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
 19 20  1  0  0  0  0
 18 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 26 45  2  0  0  0  0
 45 46  1  0  0  0  0
 24 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -6.6750   -3.2602   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -2.3391   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -1.4725   -1.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2580   -0.6398   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.6269   -1.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2656    0.2565    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    1.3205    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    2.0254   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.9516    1.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5138    2.2255    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412    3.3898    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    3.3010    3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    1.8532    3.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    1.3227    2.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -0.1024    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.0054   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.2555   -2.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.5518   -3.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.4127   -4.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.3012   -5.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.7699   -3.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8485   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.7359   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -0.7987   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -0.0690   -1.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.2023   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.5924   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.4904   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    0.5400    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    0.4441    1.6061 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9137    1.1363    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    2.6002    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    3.4335    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637    4.7934    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    5.3071    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    6.6418    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428    4.4553   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166    3.0759   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -0.9057    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -2.0370    1.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3511   -1.9339    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -3.3391    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -4.2842    1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405   -3.5035    3.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.1236    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.7412    0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -3.0954   -3.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -3.3181   -4.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -3.7955   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6028   -2.6830   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -3.9154    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -3.9140   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -1.6717    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -2.9680    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -2.0645   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9246   -1.3914   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8215    0.2111   -4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9260   -1.7147   -4.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0917    0.2746   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.9200   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    2.0361   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    1.0909    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1526   -4.8577   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -3.3346   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -4.0071   -1.8079 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 45  2  0
 45 46  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 44  1  0
 42 43  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
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 34 35  2  0
 35 36  1  0
 35 37  1  0
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 47 48  1  0
 47 49  1  0
 14  9  1  0
 46 24  1  0
 38 32  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
  8 60  1  0
  9 61  1  6
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 45 97  1  0
 28 81  1  0
 30 82  1  1
 39 90  1  0
 39 91  1  0
 40 92  1  6
 41 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
 49102  1  0
 49103  1  0
 49104  1  0
M  END


  Mrv1652309022223022D          

 49 51  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
    2.5647  -10.4230    0.0000 O   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
 19 20  1  0  0  0  0
 18 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 26 45  2  0  0  0  0
 45 46  1  0  0  0  0
 24 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1CCCCN1C)C(=O)N(CO)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/C36H55N5O7S/c1-7-23(4)32(39-34(45)30-10-8-9-17-40(30)6)35(46)41(21-42)29(22(2)3)15-16-31-38-28(20-49-31)33(44)37-26(18-24(5)36(47)48)19-25-11-13-27(43)14-12-25/h11-14,20,22-24,26,29-30,32,42-43H,7-10,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)

> <INCHI_KEY>
XAFVAXJSLRHROK-UHFFFAOYSA-N

> <FORMULA>
C36H55N5O7S

> <MOLECULAR_WEIGHT>
701.92

> <EXACT_MASS>
701.382220305

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31270129474184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.3956025003772954

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.2161219869958675

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.962454564865177

> <JCHEM_PKA_STRONGEST_BASIC>
7.552175916298335

> <JCHEM_POLAR_SURFACE_AREA>
179.38

> <JCHEM_REFRACTIVITY>
189.36690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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  O   UNK     0       4.787 -19.456   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.796 -16.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.804 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.316 -17.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.324 -18.583   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.859 -18.452   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.458 -19.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.957 -20.220   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.010 -19.095   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      13.405 -21.693   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.905 -22.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.957 -20.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.457 -21.267   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.510 -20.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.009 -20.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.457 -21.966   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.957 -22.315   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.405 -23.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.905 -22.741   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.352 -23.516   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.300 -24.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.800 -24.291   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.748 -26.114   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.247 -26.463   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.695 -27.238   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.293 -20.879   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0       8.975 -20.083   0.000  0.00  0.00           S+0
HETATM   47  C   UNK     0       6.300 -15.091   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.812 -14.800   0.000  0.00  0.00           C+0
HETATM   49  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   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   30   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   26   46                                                       
CONECT   46   45   24                                                       
CONECT   47   21   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₅₅N₅O₇S

Average Mass

701.9200 Da

Monoisotopic Mass

701.38222 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CCCCN1C)C(=O)N(CO)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/C36H55N5O7S/c1-7-23(4)32(39-34(45)30-10-8-9-17-40(30)6)35(46)41(21-42)29(22(2)3)15-16-31-38-28(20-49-31)33(44)37-26(18-24(5)36(47)48)19-25-11-13-27(43)14-12-25/h11-14,20,22-24,26,29-30,32,42-43H,7-10,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)

InChI Key

XAFVAXJSLRHROK-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 isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Gamma amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Piperidinecarboxamide
2-piperidinecarboxamide
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Methyl-branched fatty acid
Phenol
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
2,4-disubstituted 1,3-thiazole
Fatty acyl
Fatty acid
Benzenoid
Piperidine
N-acyl-amine
Monocyclic benzene moiety
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Azole
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.87	ALOGPS
logP	3.4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	7.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.38 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	189.37 m³·mol⁻¹	ChemAxon
Polarizability	77.31 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

163025152

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-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid (NP0162611)

MOL for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D MOL for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D SDF for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D-SDF for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

PDB for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D PDB for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

SMILES for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

INCHI for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

Structure for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)

3D Structure for NP0162611 (4-{[hydroxy({2-[3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-n-(hydroxymethyl)-3-methylpentanamido)-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid)