NP-MRD: Showing NP-Card for 3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium (NP0325787)

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Record Information

Version

2.0

Created at

2022-09-12 06:48:53 UTC

Updated at

2022-09-12 06:48:54 UTC

NP-MRD ID

NP0325787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium

Description

AC1L30QM belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium is found in Actinomadura atramentaria. AC1L30QM is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515212D          

 38 40  0  0  0  0            999 V2000
    1.7293    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    5.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    5.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    5.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    4.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    4.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    6.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    7.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    7.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    6.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    6.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    7.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    9.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    9.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   10.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   11.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   11.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   10.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   10.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    9.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    9.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    8.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    8.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    8.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    7.4099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7024    9.4020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 38  2  0  0  0  0
 30 38  1  0  0  0  0
M  CHG  2  37  -1  38   1
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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   -4.2391    2.4734   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    2.2270   -0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    3.2054   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    0.7533    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.7350    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    0.2148   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.7918   -1.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.3351   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -0.1182   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.1284   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.6662   -1.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0553    0.7209   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4258    1.2681   -0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3242    0.2622   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.0760   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -1.0987   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -1.3732   -0.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -0.5827   -0.0992 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2684   -0.6845    1.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5039   -1.7965    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.8446    3.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -2.7883    1.2439 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7307   -0.8678    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.6802    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -2.3576   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    2.7001   -0.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6860    3.5630    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.1283    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    2.5363   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -4.7924    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -4.8383    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.9590    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -3.1380    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -2.5756    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -2.4866    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -1.9842    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -0.2059    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.6926    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.4520    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187   -0.0987    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    1.0832    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058    1.7420   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780    2.7649   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -1.6372   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052    0.6465   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -1.0406   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.8146   -3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -0.9376   -4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.1371   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4583   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.7099   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.4374   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.0621    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    0.3547   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.6085   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.2366    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -1.2393    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.1684    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -1.0326    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -2.4007    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -2.6835   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -3.2837   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.0769   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    4.6225    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.3992    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    3.1203   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2903    2.9009    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.6118   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    3.3032   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    2.2883   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 22 23  1  0
 23 27  2  0
 27 28  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 26  1  0
 26 25  1  0
 25 24  2  0
 28 29  1  0
 29 31  1  0
 29 30  2  0
 18 13  1  0
 24 23  1  0
 26 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  1
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 21 61  1  0
 22 62  1  1
 35 72  1  6
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 28 65  1  1
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 25 64  1  0
 24 63  1  0
M  CHG  2  27   1  31  -1
M  END


  Mrv1533004231515212D          

 38 40  0  0  0  0            999 V2000
    1.7293    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    5.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    5.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    5.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    4.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    4.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    6.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    7.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    7.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    6.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    6.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    7.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    9.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    9.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   10.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   11.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   11.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   10.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   10.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    9.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    9.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    8.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    8.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    8.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    7.4099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7024    9.4020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 38  2  0  0  0  0
 30 38  1  0  0  0  0
M  CHG  2  37  -1  38   1
M  END
> <DATABASE_ID>
NP0325787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC(=O)NO)C(=O)N1NCCCC1C(=O)NC(C(C)CC)C1=[N+]2C(CCCN2C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N6O6/c1-4-6-9-18(16-22(33)29-38)25(35)31-20(10-7-13-27-31)24(34)28-23(17(3)5-2)19-12-15-30-14-8-11-21(26(36)37)32(19)30/h12,15,17-18,20-21,23,27H,4-11,13-14,16H2,1-3H3,(H3-,28,29,33,34,36,37,38)

> <INCHI_KEY>
FALJVYVMSWFILZ-UHFFFAOYSA-N

> <FORMULA>
C26H42N6O6

> <MOLECULAR_WEIGHT>
534.658

> <EXACT_MASS>
534.316583096

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44632385015044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-({2-[2-butyl-3-(hydroxycarbamoyl)propanoyl]-1,2-diazinan-3-yl}formamido)-2-methylbutyl]-5H,6H,7H,8H-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium-5-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.685277525930654

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.89917460018131

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7189967661321086

> <JCHEM_PKA_STRONGEST_BASIC>
4.088047722328952

> <JCHEM_POLAR_SURFACE_AREA>
159.71

> <JCHEM_REFRACTIVITY>
182.20340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-({2-[2-butyl-3-(hydroxycarbamoyl)propanoyl]-1,2-diazinan-3-yl}formamido)-2-methylbutyl]-5H,6H,7H,8H-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.228   9.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.740   9.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.748  10.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.261   9.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.269  11.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.781  10.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.285   9.408   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.277   8.244   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      11.797   9.117   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      12.301   7.662   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.730  12.708   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.683  14.245   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.277  13.495   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.490  12.172   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.950  12.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.198  13.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.986  14.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.526  14.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.194  16.547   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.640  17.276   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.618  18.089   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.457  19.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.445  20.734   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.026  22.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.792  20.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.842  21.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.889  18.808   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.811  20.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.269  19.546   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.249  18.006   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.379  16.961   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.039  15.459   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.568  15.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.437  16.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.929  15.323   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.326  15.965   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.566  13.832   0.000  0.00  0.00           O-1
HETATM   38  N   UNK     0       8.778  17.550   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   27   30                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂N₆O₆

Average Mass

534.6580 Da

Monoisotopic Mass

534.31658 Da

IUPAC Name

3-[1-({2-[2-butyl-3-(hydroxycarbamoyl)propanoyl]-1,2-diazinan-3-yl}formamido)-2-methylbutyl]-5H,6H,7H,8H-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium-5-carboxylate

Traditional Name

3-[1-({2-[2-butyl-3-(hydroxycarbamoyl)propanoyl]-1,2-diazinan-3-yl}formamido)-2-methylbutyl]-5H,6H,7H,8H-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCC(CC(=O)NO)C(=O)N1NCCCC1C(=O)NC(C(C)CC)C1=[N+]2C(CCCN2C=C1)C([O-])=O

InChI Identifier

InChI=1S/C26H42N6O6/c1-4-6-9-18(16-22(33)29-38)25(35)31-20(10-7-13-27-31)24(34)28-23(17(3)5-2)19-12-15-30-14-8-11-21(26(36)37)32(19)30/h12,15,17-18,20-21,23,27H,4-11,13-14,16H2,1-3H3,(H3-,28,29,33,34,36,37,38)

InChI Key

FALJVYVMSWFILZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinomadura atramentaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
1,2-diazinane
Pyridazine
Azole
Pyrazole
Heteroaromatic compound
Carboxamide group
Carboxylic acid hydrazide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic zwitterion
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	0.26	ALOGPS
logP	-2.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.71 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.2 m³·mol⁻¹	ChemAxon
Polarizability	56.45 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

132296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium (NP0325787)

MOL for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

3D MOL for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

3D SDF for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

3D-SDF for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

PDB for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

3D PDB for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

SMILES for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

INCHI for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

Structure for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)

3D Structure for NP0325787 (3-{1-[({2-[2-butyl-3-(oxido-c-hydroxycarbonimidoyl)propanoyl]-1,2-diazinan-3-yl}(hydroxy)methylidene)amino]-2-methylbutyl}-5-carboxy-5h,6h,7h,8h-4λ⁵-pyrazolo[1,2-a]pyridazin-4-ylium)