NP-MRD: Showing NP-Card for 5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid (NP0308396)

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Record Information

Version

2.0

Created at

2022-09-11 02:08:32 UTC

Updated at

2022-09-11 02:08:32 UTC

NP-MRD ID

NP0308396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid

Description

5-Carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}-N-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 5-Carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}-N-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510222D          

 60 60  0  0  0  0            999 V2000
    9.7093  -12.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395  -11.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919  -10.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221  -10.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999  -10.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -9.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -9.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -9.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904   -8.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -7.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -7.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -7.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -6.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -6.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -5.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141  -10.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665  -10.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839  -11.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316  -12.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061  -11.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585  -10.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807  -10.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0553   -9.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9378   -8.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2299   -9.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -12.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8236  -12.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9982  -12.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680  -12.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1156  -13.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2902  -12.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6426  -11.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648  -11.8554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326  -12.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970  -11.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2870  -11.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601  -13.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5823  -13.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0521  -13.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997  -14.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1696  -15.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9918  -15.3139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140  -15.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0596  -16.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9240  -14.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775  -14.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5251  -15.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7029  -15.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331  -14.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112  -14.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5550  -15.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7633  -14.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077  -14.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
 53 60  2  0  0  0  0
 44 60  1  0  0  0  0
M  END

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   -3.7182   -8.0746    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -7.1244    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -6.2880   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -6.6922   -1.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -4.9987   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -4.7693   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.3609   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -2.3030   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.9557   -0.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1282    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.2195    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -1.1848   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.4196    0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7397   -2.4330    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.3036    0.9785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9475   -0.7312    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5988   -2.1310    1.6331 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.5931   -3.0008    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1663   -1.8556    1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4056   -3.0931    3.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    0.7067    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3523    0.2693   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1574    1.1286   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9928    2.4924   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7791    3.3684   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2242    4.0099   -1.6084 S   0  0  0  0  0  6  0  0  0  0  0  0
  -11.4703    4.3075   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3754    3.0755   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4685    5.4877   -2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    2.9590   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    4.4354   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    5.0676   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    6.7220   -0.2430 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3607    7.4429   -1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856    6.9370    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    7.2577    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    2.0499    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -0.3378    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    1.0212    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -0.6273    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    0.0136    2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.6368    0.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4938   -1.2550    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.4930   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.9808   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -0.2129   -2.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -0.4682   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.1584   -2.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -1.4523   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -0.0865   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    1.1582   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    1.8070   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3464    2.1002   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091    1.7138    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    2.8710   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7794    2.2371   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4503    1.7205    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6395    2.1369    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    3.1890    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0745    1.4178    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173   -2.4555    2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -3.6266    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -7.2249   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -6.5133   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -4.2122   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.5249    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -5.0005   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -3.3200    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.1427    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.4394   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.4244   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.1927   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -1.0000   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.1023   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3039    8.2405    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8361    1.7167    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.7668    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.2559    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.3072   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.3102    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.9557    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -0.3908    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6512   -0.7753   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 86  1  0
M  END


  Mrv1533004241510222D          

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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 56 59  1  0  0  0  0
 53 60  2  0  0  0  0
 44 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CCCNC(=N)NCC=C(C)CCC=C(C)C)C(=O)N(C)C(CCCNC(N)=N)C(=O)NC(C)C(OS(O)(=O)=O)C1=CC=C(OS(O)(=O)=O)C(COS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H59N9O14S3/c1-22(2)10-7-11-23(3)16-19-41-34(37)40-18-8-12-27(38-5)32(45)43(6)28(13-9-17-39-33(35)36)31(44)42-24(4)30(57-60(52,53)54)25-14-15-29(56-59(49,50)51)26(20-25)21-55-58(46,47)48/h10,14-16,20,24,27-28,30,38H,7-9,11-13,17-19,21H2,1-6H3,(H,42,44)(H4,35,36,39)(H3,37,40,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)

> <INCHI_KEY>
IHRXSAMVVJTBKE-UHFFFAOYSA-N

> <FORMULA>
C34H59N9O14S3

> <MOLECULAR_WEIGHT>
914.08

> <EXACT_MASS>
913.334361138

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
91.73995340899917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[2-(5-carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}pentanamido)-1-(sulfooxy)propyl]-2-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.4918587631667677

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-2.2857356905229995

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.823907695982009

> <JCHEM_PKA_STRONGEST_BASIC>
12.299333500897433

> <JCHEM_POLAR_SURFACE_AREA>
362.05

> <JCHEM_REFRACTIVITY>
242.49800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-(5-carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}pentanamido)-1-(sulfooxy)propyl]-2-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.124 -23.016   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      17.247 -21.750   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      17.905 -20.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.028 -19.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.493 -19.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.616 -17.953   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.081 -18.079   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.204 -16.813   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.862 -15.421   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.669 -16.940   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.792 -15.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.258 -15.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.381 -14.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.038 -13.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.846 -14.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.969 -13.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434 -13.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.557 -12.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.022 -12.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.215 -10.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.440 -20.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.097 -18.839   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      20.317 -21.497   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      19.659 -22.890   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.851 -21.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.509 -19.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.044 -19.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.702 -18.459   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      26.237 -18.332   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      26.894 -16.940   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      26.017 -15.674   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      28.429 -16.813   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      22.728 -22.636   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.071 -24.029   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      24.263 -22.510   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      25.140 -23.776   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.483 -25.168   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.675 -23.649   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      27.333 -22.257   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      28.868 -22.130   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      28.994 -23.665   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      28.741 -20.595   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.402 -22.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      27.552 -24.915   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.087 -24.788   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.964 -26.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.306 -27.447   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      30.183 -28.713   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      31.718 -28.586   0.000  0.00  0.00           S+0
HETATM   50  O   UNK     0      33.253 -28.459   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      31.845 -30.121   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      31.591 -27.051   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      27.771 -27.573   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.114 -28.966   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      25.579 -29.092   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0      24.702 -27.827   0.000  0.00  0.00           S+0
HETATM   57  O   UNK     0      25.968 -26.949   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.436 -28.704   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.825 -26.561   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      26.894 -26.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   45   60                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   47   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   53   44                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}-N-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidate	Generator
5-Carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}-N-[1-(sulphooxy)-1-[4-(sulphooxy)-3-[(sulphooxy)methyl]phenyl]propan-2-yl]pentanimidate	Generator
5-Carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}-N-[1-(sulphooxy)-1-[4-(sulphooxy)-3-[(sulphooxy)methyl]phenyl]propan-2-yl]pentanimidic acid	Generator

Chemical Formula

C₃₄H₅₉N₉O₁₄S₃

Average Mass

914.0800 Da

Monoisotopic Mass

913.33436 Da

IUPAC Name

{4-[2-(5-carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}pentanamido)-1-(sulfooxy)propyl]-2-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[2-(5-carbamimidamido-2-{5-[N'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-N-methyl-2-(methylamino)pentanamido}pentanamido)-1-(sulfooxy)propyl]-2-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CNC(CCCNC(=N)NCC=C(C)CCC=C(C)C)C(=O)N(C)C(CCCNC(N)=N)C(=O)NC(C)C(OS(O)(=O)=O)C1=CC=C(OS(O)(=O)=O)C(COS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C34H59N9O14S3/c1-22(2)10-7-11-23(3)16-19-41-34(37)40-18-8-12-27(38-5)32(45)43(6)28(13-9-17-39-33(35)36)31(44)42-24(4)30(57-60(52,53)54)25-14-15-29(56-59(49,50)51)26(20-25)21-55-58(46,47)48/h10,14-16,20,24,27-28,30,38H,7-9,11-13,17-19,21H2,1-6H3,(H,42,44)(H4,35,36,39)(H3,37,40,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChI Key

IHRXSAMVVJTBKE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Arginine or derivatives
Alpha-amino acid amide
Phenylsulfate
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Monocyclic monoterpenoid
Arylsulfate
Monoterpenoid
Phenylpropane
Phenoxy compound
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Guanidine
Carboximidamide
Secondary amine
Secondary aliphatic amine
Organooxygen compound
Organic oxygen compound
Imine
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-1.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	12.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	362.05 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	242.5 m³·mol⁻¹	ChemAxon
Polarizability	91.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid (NP0308396)

MOL for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

3D MOL for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

3D SDF for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

3D-SDF for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

PDB for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

3D PDB for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

SMILES for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

INCHI for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

Structure for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)

3D Structure for NP0308396 (5-carbamimidamido-2-{5-[n'-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-n-methyl-2-(methylamino)pentanamido}-n-[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]pentanimidic acid)