NP-MRD: Showing NP-Card for (3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid (NP0223420)

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Record Information

Version

2.0

Created at

2022-09-06 01:31:05 UTC

Updated at

2022-09-06 01:31:05 UTC

NP-MRD ID

NP0223420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid

Description

(3AS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (3aS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203312D          

 49 52  0  0  1  0            999 V2000
    5.0065   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -3.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9380   -4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -6.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1041   -3.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -3.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -4.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9730   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -5.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -5.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -7.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -7.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -8.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -8.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -7.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -2.0202    0.0000 N   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  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
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -6.9720   -2.4730   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141   -2.7228    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379   -1.7955    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -2.1996    2.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0721    0.0243    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1506   -0.7534   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2335   -2.2610   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.7415   -1.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4974   -3.9129   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -4.1843   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -2.9814   -1.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6452   -3.1272   -2.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.7751   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.5133   -1.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2907   -0.5764   -0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.3989    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0980    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.8204    0.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952    1.8955   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
  8 10  1  0
  8  7  2  3
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 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 27 18  1  0
 37 32  1  0
 50 44  1  0
 26 20  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
  7 55  1  0
  6 53  1  0
  6 54  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 17 70  1  0
 18 71  1  6
 19 72  1  0
 19 73  1  0
 20 74  1  6
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  1
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  6
 30 84  1  1
 31 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
  4 51  1  0
  4 52  1  0
  2  1  1  0
M  END


  Mrv1652309062203312D          

 49 52  0  0  1  0            999 V2000
    5.0065   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -3.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9380   -4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -6.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1041   -3.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -3.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -4.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9730   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -5.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -5.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -7.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -7.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -8.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -8.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -7.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -2.0202    0.0000 N   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  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
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCN(CCCCN=C(O)C1C[C@@H]2CCC(O)C[C@@H]2N1C(=O)[C@H](CC1=CC=CC=C1)N=C(O)C(O)CC1=CC=C(O)C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29?,30-,31-,32?,33?/m0/s1

> <INCHI_KEY>
VUIOUJILJQINJJ-DXRWSKKOSA-N

> <FORMULA>
C37H52N6O6

> <MOLECULAR_WEIGHT>
676.859

> <EXACT_MASS>
676.394833418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.76016910566977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
0.666791948814286

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.8589670381667305

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.054634825592124

> <JCHEM_PKA_STRONGEST_BASIC>
12.10569908362739

> <JCHEM_POLAR_SURFACE_AREA>
199.29

> <JCHEM_REFRACTIVITY>
200.5313

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.345  -7.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.805  -7.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.035  -9.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.035  -6.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.495  -6.438   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.725  -5.105   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.185  -5.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.415  -3.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.875  -3.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.105  -2.437   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.435  -2.437   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.205  -3.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.745  -3.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.435  -5.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.097  -5.266   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.417  -6.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.751  -7.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.751  -9.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.417  -9.852   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.417 -11.392   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.917  -9.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.917  -7.542   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.061  -6.512   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.567  -6.832   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.598  -5.687   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.043  -8.296   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.550  -8.617   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.580  -7.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.086  -7.792   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.117  -6.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.641  -5.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.135  -4.863   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.104  -6.007   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.013  -9.441   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.489 -10.905   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.995 -11.226   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.458 -12.050   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.934 -13.514   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.952 -11.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.079 -12.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.585 -12.554   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.615 -13.698   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.140 -15.163   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.170 -16.307   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.633 -15.483   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.397 -14.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.495  -3.771   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       4.725  -2.437   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       7.035  -3.771   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47    6   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
(3AS,7as)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₇H₅₂N₆O₆

Average Mass

676.8590 Da

Monoisotopic Mass

676.39483 Da

IUPAC Name

(3aS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidic acid

Traditional Name

(3aS,7aS)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCN(CCCCN=C(O)C1C[C@@H]2CCC(O)C[C@@H]2N1C(=O)[C@H](CC1=CC=CC=C1)N=C(O)C(O)CC1=CC=C(O)C=C1)C(N)=N

InChI Identifier

InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29?,30-,31-,32?,33?/m0/s1

InChI Key

VUIOUJILJQINJJ-DXRWSKKOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Indole or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.67	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	12.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	200.53 m³·mol⁻¹	ChemAxon
Polarizability	74.76 Å³	ChemAxon
Number of Rings	4	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

163194725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid (NP0223420)

MOL for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

3D MOL for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

3D SDF for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

3D-SDF for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

PDB for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

3D PDB for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

SMILES for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

INCHI for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

Structure for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)

3D Structure for NP0223420 ((3as,7as)-1-[(2s)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-n-{4-[n-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboximidic acid)