NP-MRD: Showing NP-Card for Trichoguizaibol I (NP0333501)

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Record Information

Version

2.0

Created at

2024-06-25 10:40:31 UTC

Updated at

2024-09-03 04:22:43 UTC

NP-MRD ID

NP0333501

Natural Product DOI

https://doi.org/10.57994/2955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol I

Description

Trichoguizaibol I 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 I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092313152D          

101103  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
    9.5638   11.6228    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
   13.3923   27.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5057   28.7469    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
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   14.7464   29.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1121   29.7160    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
   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
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   18.0151   29.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2362   26.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END


  Mrv2104 03092313152D          

101103  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
    9.5638   11.6228    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
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   14.9530   13.3778    0.0000 C   0  0  0  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
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   13.3923   27.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5057   28.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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  0  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
   13.1121   29.7160    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
   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
   13.3402   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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  2  0  0  0  0
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 30 29  1  0  0  0  0
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 33 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 66 65  1  0  0  0  0
 66 67  1  6  0  0  0
 67 68  1  0  0  0  0
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  8100  2  0  0  0  0
  2101  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(CC)C(=O)N[C@@H](CC(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/C70H121N15O16/c1-21-69(19,78-43(12)87)61(97)75-45(29-30-51(71)88)54(90)74-46(35-39(5)6)55(91)79-66(13,14)63(99)83-31-23-26-48(83)57(93)72-42(11)53(89)77-52(41(9)10)60(96)81-68(17,18)65(101)85-33-25-28-50(85)59(95)82-70(20,22-2)62(98)76-47(36-40(7)8)56(92)80-67(15,16)64(100)84-32-24-27-49(84)58(94)73-44(37-86)34-38(3)4/h38-42,44-50,52,86H,21-37H2,1-20H3,(H2,71,88)(H,72,93)(H,73,94)(H,74,90)(H,75,97)(H,76,98)(H,77,89)(H,78,87)(H,79,91)(H,80,92)(H,81,96)(H,82,95)/t42-,44-,45-,46+,47+,48+,49+,50+,52+,69?,70?/m1/s1

> <INCHI_KEY>
AJKFKLVHCITHDG-HWVYQPSYSA-N

> <FORMULA>
C70H121N15O16

> <MOLECULAR_WEIGHT>
1428.827

> <EXACT_MASS>
1427.911572876

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
154.21719261631918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl)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>
-0.5382828903333321

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.791939729256317

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.439892282009556

> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999

> <JCHEM_REFRACTIVITY>
373.2507000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl)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      17.852  21.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.144  21.341   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.624  21.768   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      21.994  23.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.884  24.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.405  23.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.295  24.972   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.815  24.545   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      18.665  26.467   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.473  23.690   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      23.843  25.185   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      25.323  25.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.433  24.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.912  24.972   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.282  26.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.022  23.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.693  27.107   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      27.172  27.535   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      27.542  29.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.037  28.660   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.047  29.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.912  30.524   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      29.392  30.951   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.916  32.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.052  33.675   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      29.725  35.060   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      28.862  36.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.326  36.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.534  37.721   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      28.671  38.996   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      29.343  40.381   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.480  41.656   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      29.153  43.042   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      28.289  44.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.564  45.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.014  43.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.426  45.592   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      28.098  46.977   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      27.373  48.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.848  48.547   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      25.268  49.974   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      26.214  51.189   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.429  50.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.999  52.135   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.211  53.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.160  52.405   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      26.581  53.832   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      27.527  55.047   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.947  56.474   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.422  56.685   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.476  55.470   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.842  58.112   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.052  54.835   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      29.631  53.408   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      31.157  53.197   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.945  51.671   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.368  54.722   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.682  52.985   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      33.262  51.558   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      34.757  51.188   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      35.935  52.180   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      35.664  53.696   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      36.842  54.688   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      36.572  56.205   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.750  57.197   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      37.480  58.713   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      39.198  56.672   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.290  54.164   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      39.468  55.156   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      37.383  51.656   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      34.867  49.652   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      33.440  49.073   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.448  50.251   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      33.628  54.200   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      29.998  56.050   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      28.686  52.193   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      24.902  47.332   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      28.441  49.445   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      29.826  48.773   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      29.615  47.247   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      25.890  45.482   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      26.944  41.546   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      30.880  40.491   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      31.552  41.877   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      31.743  39.216   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      31.070  37.831   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      27.516  33.565   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      31.455  32.349   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      31.882  30.869   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      30.607  30.006   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      26.803  31.592   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      24.583  28.175   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      24.583  22.623   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      19.035  22.409   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      16.815  18.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  101                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    8                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9  100                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   99                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   98                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   97                                                  
CONECT   29   28   30   96                                                  
CONECT   30   29   31   94                                                  
CONECT   31   30   32   93                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   92                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   89                                                  
CONECT   38   37   39   88                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   87                                                  
CONECT   44   43   45   86                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   47   83                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   52                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53   82                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60   81                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65   80                                                  
CONECT   65   64   66   79                                                  
CONECT   66   65   67   77                                                  
CONECT   67   66   68   76                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   69   75                                                       
CONECT   75   74                                                            
CONECT   76   67                                                            
CONECT   77   66   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   65                                                       
CONECT   80   64                                                            
CONECT   81   59                                                            
CONECT   82   52                                                            
CONECT   83   46                                                            
CONECT   84   45   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   44                                                       
CONECT   87   43                                                            
CONECT   88   38                                                            
CONECT   89   37   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   35                                                            
CONECT   93   31                                                            
CONECT   94   30   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   29                                                       
CONECT   97   28                                                            
CONECT   98   23                                                            
CONECT   99   16                                                            
CONECT  100    8                                                            
CONECT  101    2                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₂₁N₁₅O₁₆

Average Mass

1428.8270 Da

Monoisotopic Mass

1427.91157 Da

IUPAC Name

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

CCC(C)(NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(CC)C(=O)N[C@@H](CC(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/C70H121N15O16/c1-21-69(19,78-43(12)87)61(97)75-45(29-30-51(71)88)54(90)74-46(35-39(5)6)55(91)79-66(13,14)63(99)83-31-23-26-48(83)57(93)72-42(11)53(89)77-52(41(9)10)60(96)81-68(17,18)65(101)85-33-25-28-50(85)59(95)82-70(20,22-2)62(98)76-47(36-40(7)8)56(92)80-67(15,16)64(100)84-32-24-27-49(84)58(94)73-44(37-86)34-38(3)4/h38-42,44-50,52,86H,21-37H2,1-20H3,(H2,71,88)(H,72,93)(H,73,94)(H,74,90)(H,75,97)(H,76,98)(H,77,89)(H,78,87)(H,79,91)(H,80,92)(H,81,96)(H,82,95)/t42-,44-,45-,46+,47+,48+,49+,50+,52+,69?,70?/m1/s1

InChI Key

AJKFKLVHCITHDG-HWVYQPSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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
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	-0.54	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	37	ChemAxon
Refractivity	373.25 m³·mol⁻¹	ChemAxon
Polarizability	154.22 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 I (NP0333501)

MOL for NP0333501 (Trichoguizaibol I)

3D MOL for NP0333501 (Trichoguizaibol I)

3D SDF for NP0333501 (Trichoguizaibol I)

3D-SDF for NP0333501 (Trichoguizaibol I)

PDB for NP0333501 (Trichoguizaibol I)

3D PDB for NP0333501 (Trichoguizaibol I)

SMILES for NP0333501 (Trichoguizaibol I)

INCHI for NP0333501 (Trichoguizaibol I)

Structure for NP0333501 (Trichoguizaibol I)

3D Structure for NP0333501 (Trichoguizaibol I)