NP-MRD: Showing NP-Card for (2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid (NP0328390)

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Record Information

Version

1.0

Created at

2022-09-12 11:49:10 UTC

Updated at

2022-09-12 11:49:10 UTC

NP-MRD ID

NP0328390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid

Description

(2R,3S)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic 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. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (2R,3S)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213492D          

 55 57  0  0  1  0            999 V2000
   -3.9830    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    5.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    6.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    7.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5828    6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    8.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493    7.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1904    6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943    6.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    5.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    5.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    4.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254    3.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    7.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158    7.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    7.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    9.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4427    9.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461    9.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559    9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    9.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344   10.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    9.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2070    8.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    8.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285    7.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    8.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    7.9418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1005    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    8.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    7.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    7.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8514    7.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    8.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    9.0273    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  1  0  0  0
 15 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
 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 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
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  2  0  0  0  0
 31 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  4  0  0  0
 45 47  2  0  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  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  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -4.4317   -5.3997   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -5.0897   -2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2646   -4.9629   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5280   -4.7235   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -3.9421   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -3.5905   -3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.6415   -3.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.2354   -3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6015   -1.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6928    0.8324   -2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.4223   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    0.7889   -1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.8549   -2.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6227    3.4850   -2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    4.8598   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3879    6.5066   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    5.6935   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    5.6388    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1749    3.3039    4.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8099   -0.3462   -0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6447   -1.3720   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.5112    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9863   -2.0317    0.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7560    4.7169   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2570   -0.8839    4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.9952    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    0.7859    2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0800   -1.3359   -0.8562 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
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 54 48  1  0
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 18 84  1  6
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 32 98  1  0
 36 99  1  0
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 38101  1  0
 39102  1  0
 41103  1  0
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 44106  1  0
 44107  1  0
 46108  1  0
 48109  1  6
 49110  1  0
 49111  1  0
 50112  1  0
 50113  1  0
 51114  1  0
 51115  1  0
 52116  1  0
 52117  1  0
 55118  1  0
M  END


  Mrv1652309122213492D          

 55 57  0  0  1  0            999 V2000
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   -2.0537    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8497    6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    6.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7177    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254    3.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    7.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158    7.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    7.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    9.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4427    9.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461    9.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559    9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    9.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344   10.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    9.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3971    8.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5378    7.9418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1005    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    8.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3674    7.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8514    7.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    8.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    9.0273    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
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 34 42  2  0  0  0  0
 31 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  4  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  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  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[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=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N5O9/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(29(2)37(49)43-32-22-17-19-26-42-38(32)50)55-41(52)33(23-18-20-27-46(53)30(3)47)44-39(51)34-28-54-40(45-34)31-21-15-16-24-35(31)48/h15-16,21,24,28-29,32-33,36,48,53H,4-14,17-20,22-23,25-27H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)/t29-,32-,33+,36+/m1/s1

> <INCHI_KEY>
PIFYJYLXAXDUEB-WJNZDJKHSA-N

> <FORMULA>
C41H63N5O9

> <MOLECULAR_WEIGHT>
769.981

> <EXACT_MASS>
769.462578629

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.01838107631988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid

> <JCHEM_LOGP>
6.23126402616201

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.085891842794211

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.535506450547023

> <JCHEM_PKA_STRONGEST_BASIC>
11.973974725582808

> <JCHEM_POLAR_SURFACE_AREA>
210.86999999999998

> <JCHEM_REFRACTIVITY>
219.20829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.435   7.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.385   8.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.884   8.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.834   9.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.333   9.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.283  10.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.218   9.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.268  11.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.769  10.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.819  11.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.319  11.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.370  12.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.870  12.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.921  13.352   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.421  13.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.472  14.132   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.021  15.604   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.972  13.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.422  12.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.923  11.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.373  10.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.873  10.147   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.323   8.674   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      16.273   7.548   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.824   8.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.874   9.454   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.274   6.855   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      14.022  14.911   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.523  14.565   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.973  13.092   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.573  15.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.279  17.203   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.626  17.949   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.753  16.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.264  17.193   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.766  18.649   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.278  18.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.288  17.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.786  16.324   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.275  16.030   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.773  14.574   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      18.102  15.503   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.470  14.825   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.521  15.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.970  15.171   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.520  16.644   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       5.920  14.045   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.419  14.392   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.456  13.190   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.916  13.194   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.959  14.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.305  15.901   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       2.695  16.566   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       4.080  15.894   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.287  16.851   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   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   34   31                                                       
CONECT   43   14   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   48   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-N-[(6R)-7-Hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidate	Generator

Chemical Formula

C₄₁H₆₃N₅O₉

Average Mass

769.9810 Da

Monoisotopic Mass

769.46258 Da

IUPAC Name

Traditional Name

(2R,3S)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[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=C1O

InChI Identifier

InChI=1S/C41H63N5O9/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(29(2)37(49)43-32-22-17-19-26-42-38(32)50)55-41(52)33(23-18-20-27-46(53)30(3)47)44-39(51)34-28-54-40(45-34)31-21-15-16-24-35(31)48/h15-16,21,24,28-29,32-33,36,48,53H,4-14,17-20,22-23,25-27H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)/t29-,32-,33+,36+/m1/s1

InChI Key

PIFYJYLXAXDUEB-WJNZDJKHSA-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
2,4-disubstituted 1,3-oxazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Azepine
Phenol
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Acetamide
Azole
Oxazole
Acetohydroxamic acid
Cyclic carboximidic acid
Heteroaromatic compound
Carboxylic acid ester
Hydroxamic acid
Lactim
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen 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	6.23	ChemAxon
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	11.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	210.87 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	219.21 m³·mol⁻¹	ChemAxon
Polarizability	88.02 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

162878483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for (2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid (NP0328390)

MOL for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

3D MOL for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

3D SDF for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

3D-SDF for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

PDB for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

3D PDB for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

SMILES for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

INCHI for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

Structure for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)

3D Structure for NP0328390 ((2r,3s)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methylhexadecanimidic acid)