NP-MRD: Showing NP-Card for Trichoguizaibol E (NP0333497)

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Record Information

Version

2.0

Created at

2024-06-25 10:09:43 UTC

Updated at

2025-12-20 14:41:06 UTC

NP-MRD ID

NP0333497

Natural Product DOI

https://doi.org/10.57994/2951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol E

Description

Trichoguizaibol E belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Trichoguizaibol E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092312442D          

 99101  0  0  1  0            999 V2000
    9.4045    8.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   10.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926   10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   11.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   11.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   12.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1880   13.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   12.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8008   13.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   13.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9990   14.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751   12.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7732   13.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5659   13.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1603   13.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9530   13.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1511   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5474   12.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7640   14.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5567   14.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7548   15.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5557   15.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540   15.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9530   16.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   16.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264   17.3569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5638   18.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9242   18.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616   19.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6387   19.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8219   20.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594   20.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197   21.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2572   22.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6175   23.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1550   23.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8381   24.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718   23.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924   24.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   25.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6641   25.8942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8470   26.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5365   26.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0433   27.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   26.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501   28.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2397   28.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7464   29.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4360   30.2537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6188   30.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084   31.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   30.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5636   29.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740   28.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6912   28.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5778   27.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8045   29.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5084   28.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8188   27.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6196   27.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2507   27.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1059   28.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   29.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5923   30.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   30.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0786   31.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9991   30.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5127   29.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438   29.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0264   27.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6786   26.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143   26.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3828   26.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0151   29.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703   30.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3672   27.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   27.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   25.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2362   26.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783   26.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8650   25.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8695   24.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343   22.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5426   21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030   22.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052   21.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6448   20.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   17.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8509   17.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0797   16.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3966   16.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3585   16.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695   15.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695   12.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   10.1744    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 15  1  0  0  0  0
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M  END


  Mrv2104 03092312442D          

 99101  0  0  1  0            999 V2000
    9.4045    8.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   10.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926   10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   11.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   11.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   12.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1880   13.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   12.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8008   13.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   13.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9990   14.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751   12.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7732   13.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5659   13.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1603   13.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9530   13.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1511   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5474   12.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7640   14.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5567   14.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9540   15.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3594   20.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6924   24.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6641   25.8942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.0433   27.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   26.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501   28.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2397   28.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7464   29.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4360   30.2537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6188   30.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084   31.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   30.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8740   28.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6912   28.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5778   27.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8045   29.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5084   28.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8188   27.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6196   27.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2507   27.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1059   28.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   29.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5923   30.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   30.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0786   31.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9991   30.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5127   29.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438   29.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0264   27.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6786   26.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143   26.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3828   26.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0151   29.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703   30.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3672   27.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   27.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   25.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2362   26.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783   26.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8650   25.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8695   24.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343   22.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5426   21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030   22.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052   21.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6448   20.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   17.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8509   17.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0797   16.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3966   16.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3585   16.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695   15.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695   12.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   10.1744    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
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 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  0  0  0  0
 63 64  1  6  0  0  0
 64 65  1  0  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 66 71  1  0  0  0  0
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 63 74  1  0  0  0  0
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 27 95  2  0  0  0  0
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  7 98  2  0  0  0  0
  2 99  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C68H117N15O16/c1-21-39(8)50(58(94)80-68(19,20)62(98)82-31-23-26-46(82)55(91)71-42(35-84)33-36(2)3)75-60(96)65(13,14)78-56(92)47-27-24-32-83(47)63(99)67(17,18)79-57(93)49(38(6)7)74-51(87)40(9)70-54(90)45-25-22-30-81(45)61(97)66(15,16)77-53(89)44(34-37(4)5)72-52(88)43(28-29-48(69)86)73-59(95)64(11,12)76-41(10)85/h36-40,42-47,49-50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,90)(H,71,91)(H,72,88)(H,73,95)(H,74,87)(H,75,96)(H,76,85)(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t39-,40+,42+,43+,44-,45-,46-,47-,49-,50-/m0/s1

> <INCHI_KEY>
XJXIQDGSIIREBY-SXMSIMPNSA-N

> <FORMULA>
C68H117N15O16

> <MOLECULAR_WEIGHT>
1400.773

> <EXACT_MASS>
1399.880272747

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
150.54255820818221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_LOGP>
-1.5053739503333312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.798908745615956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.435847913900137

> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999

> <JCHEM_REFRACTIVITY>
364.1257000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0      17.555  16.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.925  17.924   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      19.405  18.351   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      19.774  19.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.269  19.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.280  20.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.144  21.341   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      21.624  21.768   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      21.994  23.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.884  24.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.405  23.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.295  24.972   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.815  24.545   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      18.665  26.467   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.473  23.690   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      23.843  25.185   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.323  25.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.433  24.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.912  24.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.282  26.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.022  23.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.693  27.107   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      27.172  27.535   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      27.542  29.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.037  28.660   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.047  29.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.912  30.524   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      29.392  30.951   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      29.916  32.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.052  33.675   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      29.725  35.060   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      28.862  36.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.326  36.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.534  37.721   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      28.671  38.996   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      29.343  40.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.480  41.656   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      29.153  43.042   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      28.289  44.317   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.564  45.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.014  43.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.426  45.592   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      28.098  46.977   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      27.373  48.336   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.848  48.547   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      25.268  49.974   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      26.214  51.189   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.429  50.244   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.160  52.405   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      26.581  53.832   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      27.527  55.047   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.947  56.474   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.422  56.685   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.842  58.112   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.893  57.689   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.052  54.835   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      29.631  53.408   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      31.157  53.197   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.945  51.671   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.368  54.722   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.682  52.985   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      33.262  51.558   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      34.757  51.188   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.935  52.180   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      35.664  53.696   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      36.842  54.688   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.572  56.205   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      37.750  57.197   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.480  58.713   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      39.198  56.672   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      38.290  54.164   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      39.468  55.156   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      37.383  51.656   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      34.867  49.652   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.440  49.073   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      32.448  50.251   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      33.628  54.200   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      29.998  56.050   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      28.686  52.193   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      24.999  52.135   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      24.902  47.332   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      28.441  49.445   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      29.826  48.773   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      29.615  47.247   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      25.890  45.482   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      26.944  41.546   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      30.880  40.491   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      31.552  41.877   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      31.743  39.216   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      31.070  37.831   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      27.516  33.565   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      31.455  32.349   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      31.882  30.869   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      30.607  30.006   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      26.803  31.592   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      24.583  28.175   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      24.583  22.623   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      19.035  22.409   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      16.815  18.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   99                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   98                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   97                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   96                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   95                                                  
CONECT   28   27   29   94                                                  
CONECT   29   28   30   92                                                  
CONECT   30   29   31   91                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   90                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   87                                                  
CONECT   37   36   38   86                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   85                                                  
CONECT   43   42   44   84                                                  
CONECT   44   43   45   82                                                  
CONECT   45   44   46   81                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   80                                             
CONECT   48   47                                                            
CONECT   49   47   50   79                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51   57   78                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62   77                                                  
CONECT   62   61   63   76                                                  
CONECT   63   62   64   74                                                  
CONECT   64   63   65   73                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72                                                       
CONECT   72   71                                                            
CONECT   73   64                                                            
CONECT   74   63   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   62                                                       
CONECT   77   61                                                            
CONECT   78   56                                                            
CONECT   79   49                                                            
CONECT   80   47                                                            
CONECT   81   45                                                            
CONECT   82   44   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   43                                                       
CONECT   85   42                                                            
CONECT   86   37                                                            
CONECT   87   36   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   34                                                            
CONECT   91   30                                                            
CONECT   92   29   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   28                                                       
CONECT   95   27                                                            
CONECT   96   22                                                            
CONECT   97   15                                                            
CONECT   98    7                                                            
CONECT   99    2                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₁₁₇N₁₅O₁₆

Average Mass

1400.7730 Da

Monoisotopic Mass

1399.88027 Da

IUPAC Name

(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C

InChI Identifier

InChI=1S/C68H117N15O16/c1-21-39(8)50(58(94)80-68(19,20)62(98)82-31-23-26-46(82)55(91)71-42(35-84)33-36(2)3)75-60(96)65(13,14)78-56(92)47-27-24-32-83(47)63(99)67(17,18)79-57(93)49(38(6)7)74-51(87)40(9)70-54(90)45-25-22-30-81(45)61(97)66(15,16)77-53(89)44(34-37(4)5)72-52(88)43(28-29-48(69)86)73-59(95)64(11,12)76-41(10)85/h36-40,42-47,49-50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,90)(H,71,91)(H,72,88)(H,73,95)(H,74,87)(H,75,96)(H,76,85)(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t39-,40+,42+,43+,44-,45-,46-,47-,49-,50-/m0/s1

InChI Key

XJXIQDGSIIREBY-SXMSIMPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma guizhouense		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
N-acyl-amine
Fatty amide
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-1.5	ChemAxon
pKa (Strongest Acidic)	11.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	444.35 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	364.13 m³·mol⁻¹	ChemAxon
Polarizability	150.54 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichoguizaibol E (NP0333497)

MOL for NP0333497 (Trichoguizaibol E)

3D MOL for NP0333497 (Trichoguizaibol E)

3D SDF for NP0333497 (Trichoguizaibol E)

3D-SDF for NP0333497 (Trichoguizaibol E)

PDB for NP0333497 (Trichoguizaibol E)

3D PDB for NP0333497 (Trichoguizaibol E)

SMILES for NP0333497 (Trichoguizaibol E)

INCHI for NP0333497 (Trichoguizaibol E)

Structure for NP0333497 (Trichoguizaibol E)

3D Structure for NP0333497 (Trichoguizaibol E)