NP-MRD: Showing NP-Card for WSS2218 (NP0008108)

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Record Information

Version

2.0

Created at

2020-12-09 05:44:34 UTC

Updated at

2021-07-15 16:59:27 UTC

NP-MRD ID

NP0008108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WSS2218

Provided By

NPAtlas

Description

CHEMBL514318 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. WSS2218 is found in Nonomuraea. Based on a literature review very few articles have been published on CHEMBL514318.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 77 78  0  0  0  0            999 V2000
   -1.9891   -4.8364    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.8137    1.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1226   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4424   -4.0714   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.9915   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -1.3008   -1.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0165   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7133   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5609   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5092    0.5641   -1.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5501    1.1096   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2658    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.6897    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.0049    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    2.8640    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    2.4220   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4734    2.4955   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.6323   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6046    2.9249    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    4.0963   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.4212    1.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5745    4.4807    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.2760   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.0109   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.5609   -2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7741    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3507   -1.3979    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.2031   -0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2803   -1.0076   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0384   -3.6903   -1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1600    3.8463    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    4.5118    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    4.3284    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    5.5107    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9474   -0.4154    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.4434    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5268   -2.4396    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6430   -0.6819   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.2988   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8438   -1.0525   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.8734    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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 34 35  2  0  0  0  0
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 16 11  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
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M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -1.9891   -4.8364    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.8137    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1226   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4424   -4.0714   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.9915   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -1.3008   -1.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0165   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7133   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5609   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5092    0.5641   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1096   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2658    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.6897    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.0049    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    2.8640    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    2.4220   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4734    2.4955   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.6323   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34  5  1  0
 16 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  6 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  1
 21 57  1  1
 22 58  1  0
 22 59  1  0
 22 60  1  0
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 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  1
 29 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
M  END


  Mrv1652307012119543D          

 77 78  0  0  0  0            999 V2000
   -1.9891   -4.8364    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.8137    1.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1226   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4424   -4.0714   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.9915   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -1.3008   -1.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0165   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7133   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5609   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5092    0.5641   -1.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5501    1.1096   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2658    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.6897    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.0049    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    2.8640    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    2.4220   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    1.9171   -0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    2.4955   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.6323   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.8679   -0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6046    2.9249    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    4.0963   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.4212    1.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5745    4.4807    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.2760   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.0109   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.5609   -2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7741    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9584   -0.6145    0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3507   -1.3979    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.2031   -0.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2803   -1.0076   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.1551   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.6388   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -3.6903   -1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.7602    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -4.5107    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -5.1468    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -4.3049    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -3.0810    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -2.6435   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.7190   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -4.3916   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -4.9925   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.3007    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.8273   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -0.0996    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4456   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.1914   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.7678    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -0.0495    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.2899    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    3.8950    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    3.1017   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    2.5041   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.0677    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    2.4677    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    4.9654   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    4.4976   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    3.8783   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    2.5866    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.8463    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    4.5118    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    4.3284    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    5.5107    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.8537   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4154    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.4434    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.3215    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.4396    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -0.9727    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.6819   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.2988   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -0.0892    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -1.8543    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.0525   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.8734    0.0517 H   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
  3  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34  5  1  0  0  0  0
 16 11  1  0  0  0  0
  1 36  1  0  0  0  0
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  1 38  1  0  0  0  0
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  9 47  1  1  0  0  0
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 12 50  1  0  0  0  0
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 20 56  1  1  0  0  0
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 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
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 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  1  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
ZRUGSOVQAHAWHC-GSLJADNHSA-N

> <FORMULA>
C27H42N4O4

> <MOLECULAR_WEIGHT>
486.657

> <EXACT_MASS>
486.320605848

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50419802523599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.5064420373333345

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.403528705475196

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.906593976983132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7006425423297045

> <JCHEM_POLAR_SURFACE_AREA>
116.4

> <JCHEM_REFRACTIVITY>
134.59840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -1.9891   -4.8364    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.8137    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1226   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4424   -4.0714   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.9915   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -1.3008   -1.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0165   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7133   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5609   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5092    0.5641   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1096   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2658    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.6897    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.0049    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6046    2.9249    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    4.0963   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.4212    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    4.4807    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.2760   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.0109   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9584   -0.6145    0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3507   -1.3979    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.2031   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.0076   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8736   -3.0810    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0794   -3.7190   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -4.3916   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -4.9925   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.3007    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.8273   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -0.0996    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4456   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.1914   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.7678    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -0.0495    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.2899    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    3.8950    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    3.1017   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    2.5041   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.0677    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    2.4677    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    4.9654   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    4.4976   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    3.8783   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    2.5866    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.8463    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    4.5118    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    4.3284    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    5.5107    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.8537   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4154    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.4434    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.3215    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.4396    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -0.9727    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.6819   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.2988   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -0.0892    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -1.8543    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.0525   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.8734    0.0517 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34  5  1  0
 16 11  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  6 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  1
 21 57  1  1
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  1
 29 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.989  -4.836   1.405  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.980  -3.814   1.003  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337  -3.123  -0.300  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.442  -4.071  -1.443  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.338  -1.992  -0.555  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.642  -1.301  -1.794  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.233  -0.017  -1.872  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.021   0.713  -2.872  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.119   0.561  -0.826  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.509   0.564  -1.429  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.550   1.110  -0.543  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.178   0.266   0.365  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.161   0.690   1.214  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.565   2.005   1.190  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.964   2.864   0.303  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.964   2.422  -0.558  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.763   1.917  -0.468  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.473   2.495  -0.587  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.368   3.632  -1.118  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.791   1.868  -0.132  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.605   2.925   0.593  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.944   4.096  -0.264  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.808   3.421   1.781  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.575   4.481   2.542  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.569   1.276  -1.181  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.138  -0.011  -1.155  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.375  -0.561  -2.285  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.481  -0.774   0.057  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.958  -0.615   0.322  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.351  -1.398   1.581  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.797  -1.203  -0.800  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.280  -1.008  -0.464  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.201  -2.155  -0.183  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.986  -2.639  -0.732  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.038  -3.690  -1.415  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.476  -5.760   1.750  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.617  -4.511   2.281  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.659  -5.147   0.578  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.016  -4.305   0.888  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.874  -3.081   1.828  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.325  -2.644  -0.140  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.079  -3.719  -2.406  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.510  -4.392  -1.536  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.887  -4.992  -1.172  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.354  -1.301   0.311  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.388  -1.827  -2.671  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.162  -0.100   0.074  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.821  -0.446  -1.759  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.534   1.191  -2.368  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.867  -0.768   0.392  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.599  -0.050   1.898  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.344   2.290   1.879  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.263   3.895   0.266  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.501   3.102  -1.258  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.546   2.504  -0.086  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.597   1.068   0.633  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.533   2.468   0.993  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.268   4.965  -0.114  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.976   4.498  -0.047  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.945   3.878  -1.349  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.615   2.587   2.494  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.160   3.846   1.498  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.298   4.512   3.616  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.671   4.328   2.492  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.329   5.511   2.150  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.734   1.854  -2.052  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.947  -0.415   0.961  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.255   0.443   0.427  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.550  -1.321   2.350  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.527  -2.440   1.262  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.319  -0.973   1.924  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.643  -0.682  -1.766  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.647  -2.299  -0.862  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.412  -0.089   0.113  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.621  -1.854   0.201  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.844  -1.052  -1.401  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.919  -2.873   0.052  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4    5   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   34   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   11   54                                                  
CONECT   17    9   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   56                                             
CONECT   21   20   22   23   57                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   24   61   62                                             
CONECT   24   23   63   64   65                                             
CONECT   25   20   26   66                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   67                                             
CONECT   29   28   30   31   68                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   32   72   73                                             
CONECT   32   31   74   75   76                                             
CONECT   33   28   34   77                                                  
CONECT   34   33   35    5                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -1.9891   -4.8364    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -3.8137    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1226   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4424   -4.0714   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.9915   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -1.3008   -1.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.0165   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.7133   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.5609   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5092    0.5641   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1096   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2658    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.6897    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.0049    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    2.8640    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    2.4220   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    1.9171   -0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    2.4955   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.6323   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.8679   -0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6046    2.9249    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    4.0963   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.4212    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    4.4807    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.2760   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.0109   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.5609   -2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7741    0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9584   -0.6145    0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3507   -1.3979    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.2031   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.0076   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.1551   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.6388   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -3.6903   -1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.7602    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -4.5107    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -5.1468    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3876   -1.8273   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -0.0996    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4456   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.1914   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.7678    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -0.0495    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.2899    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    3.8950    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    3.1017   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    2.5041   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.0677    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    2.4677    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    4.9654   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    4.4976   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    3.8783   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    2.5866    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.8463    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    4.5118    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    4.3284    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    5.5107    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.8537   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4154    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.4434    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.3215    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.4396    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -0.9727    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.6819   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.2988   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -0.0892    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -1.8543    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.0525   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.8734    0.0517 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
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 16 11  1  0
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 33 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂N₄O₄

Average Mass

486.6570 Da

Monoisotopic Mass

486.32061 Da

IUPAC Name

(3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)CC

InChI Identifier

InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1

InChI Key

ZRUGSOVQAHAWHC-GSLJADNHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nonomuraea	NPAtlas	19013063

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.6	ALOGPS
logP	3.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.6 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016971

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24714804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44572036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for WSS2218 (NP0008108)

MOL for NP0008108 (WSS2218)

3D MOL for NP0008108 (WSS2218)

3D SDF for NP0008108 (WSS2218)

3D-SDF for NP0008108 (WSS2218)

PDB for NP0008108 (WSS2218)

3D PDB for NP0008108 (WSS2218)

SMILES for NP0008108 (WSS2218)

INCHI for NP0008108 (WSS2218)

Structure for NP0008108 (WSS2218)

3D Structure for NP0008108 (WSS2218)