NP-MRD: Showing NP-Card for 4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid (NP0278534)

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Record Information

Version

2.0

Created at

2022-09-09 03:35:44 UTC

Updated at

2022-09-09 03:35:44 UTC

NP-MRD ID

NP0278534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid

Description

4-({[2-(3-{N-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic 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-({[2-(3-{N-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205352D          

 54 56  0  0  0  0            999 V2000
    0.8864   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298  -10.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -9.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -9.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -8.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -8.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -7.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -7.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -6.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -5.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -5.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -6.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -8.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087  -10.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877  -10.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021  -11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166  -10.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696  -12.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996  -13.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200  -13.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640  -14.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489  -15.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694  -15.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543  -15.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7748  -15.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597  -16.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242  -17.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037  -17.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188  -16.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134  -16.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929  -16.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573  -16.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423  -17.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369  -17.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347  -12.4640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -9.9166    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 32 50  2  0  0  0  0
 50 51  1  0  0  0  0
 30 51  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -5.2674   -7.5199   -2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416   -6.4674   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -5.0620   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -4.8118   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -5.7237   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -3.5920   -1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.4126   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.0463   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.0333   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.1264   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.0968    1.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3913    0.1600    1.8033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    1.3042    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.4481    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    2.5117    2.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0515    3.6794    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    4.9757    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    4.8021    3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    3.7396    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    2.8005    2.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    3.1877    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.7010    0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5598   -1.0583   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -1.5566    2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -2.2375    3.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.8789   -2.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1284   -1.5350   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.3380   -2.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1530   -2.5054   -3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.1769   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.0774   -2.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -0.0587   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.1873   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    2.3250   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    1.4057   -1.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    0.8399   -0.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9599    0.8375    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928    2.1853    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.5288    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    3.7626    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    4.7198    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    4.3911    2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    3.1367    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6209    1.5797   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568    0.9562   -0.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0816    1.8567   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995    0.4006    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604   -0.9021    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    1.1094    2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -1.2406   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.2963   -1.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -1.0383   -3.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -1.5966   -3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.4288   -3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -8.4037   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733   -7.8204   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4352   -6.5640   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4949   -4.3655   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6689   -1.7321    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219    1.7539   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    2.2029    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    3.5576    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    3.7137    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    5.5432    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    5.6553    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    4.6040    4.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    5.7749    3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    4.2016    3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    3.1744    4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    3.8850    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    2.3385    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6808    0.3235    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    0.1676    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.7533    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    3.9908    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935    5.6948    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    5.1098    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    2.9457    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    2.6098   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    1.7406   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.0549   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 84  1  0
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 25 86  1  0
M  END


  Mrv1652309092205352D          

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    5.8877  -10.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021  -11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166  -10.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696  -12.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4996  -13.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200  -13.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7748  -15.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597  -16.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242  -17.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037  -17.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188  -16.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4929  -16.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6423  -17.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369  -17.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347  -12.4640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -9.9166    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 32 50  2  0  0  0  0
 50 51  1  0  0  0  0
 30 51  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCN(C(CC(O)C1=NC(=CS1)C(O)=NC(CC(C)C(O)=O)CC1=CC=CC=C1)C(C)C)C(=O)C(N=C(O)C1CCCCN1C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)

> <INCHI_KEY>
DOYIXGPYLLRQLL-UHFFFAOYSA-N

> <FORMULA>
C40H61N5O8S

> <MOLECULAR_WEIGHT>
772.02

> <EXACT_MASS>
771.424085118

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
83.73322255649221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.337477357711233

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.346157943741982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.844055695506225

> <JCHEM_PKA_STRONGEST_BASIC>
7.444294174297653

> <JCHEM_POLAR_SURFACE_AREA>
185.44999999999996

> <JCHEM_REFRACTIVITY>
207.214

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-({[2-(3-{N-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic 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       1.655 -17.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.988 -18.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.322 -17.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.656 -18.511   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.656 -20.051   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.091 -17.096   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.323 -18.511   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.657 -17.741   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.657 -16.201   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.990 -15.431   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.323 -15.431   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.323 -13.891   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.989 -13.121   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.656 -13.891   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.989 -11.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.323 -10.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.323  -9.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.989  -8.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.656  -9.271   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.656 -10.811   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.322 -11.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.989 -16.201   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.656 -15.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.989 -17.741   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.363 -19.148   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.990 -18.511   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.990 -20.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.324 -20.821   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.658 -20.051   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.324 -22.361   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.570 -23.266   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.094 -24.731   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.999 -25.977   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.531 -25.816   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      13.373 -27.384   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.278 -28.629   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.810 -28.468   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.715 -29.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.246 -29.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.152 -30.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.525 -32.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.994 -32.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.088 -31.121   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.652 -30.036   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.120 -30.197   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.215 -28.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.494 -31.604   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.399 -32.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.962 -31.765   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.554 -24.731   0.000  0.00  0.00           C+0
HETATM   51  S   UNK     0      11.078 -23.266   0.000  0.00  0.00           S+0
HETATM   52  C   UNK     0      12.324 -17.741   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.324 -16.201   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.658 -18.511   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    8   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   32   51                                                       
CONECT   51   50   30                                                       
CONECT   52   26   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoate	Generator

Chemical Formula

C₄₀H₆₁N₅O₈S

Average Mass

772.0200 Da

Monoisotopic Mass

771.42409 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCN(C(CC(O)C1=NC(=CS1)C(O)=NC(CC(C)C(O)=O)CC1=CC=CC=C1)C(C)C)C(=O)C(N=C(O)C1CCCCN1C)C(C)CC

InChI Identifier

InChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)

InChI Key

DOYIXGPYLLRQLL-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
Alpha-amino acid amide
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Piperidinecarboxamide
2-piperidinecarboxamide
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Fatty acid ester
2,4-disubstituted 1,3-thiazole
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Piperidine
Fatty acyl
Dicarboxylic acid or derivatives
Thiazole
Tertiary carboxylic acid amide
Azole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	4.34	ChemAxon
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	7.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.45 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	207.21 m³·mol⁻¹	ChemAxon
Polarizability	83.73 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

163062742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid (NP0278534)

MOL for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

3D MOL for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

3D SDF for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

3D-SDF for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

PDB for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

3D PDB for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

SMILES for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

INCHI for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

Structure for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)

3D Structure for NP0278534 (4-({[2-(3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-1-hydroxy-4-methylpentyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-2-methyl-5-phenylpentanoic acid)