Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:03:19 UTC

Update Date

2021-09-26 22:57:50 UTC

HMDB ID

HMDB0247902

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-

Description

Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-, also known as N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide or NAPAP, 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. Based on a literature review very few articles have been published on Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112103032D          

 37 40  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  1  6  1  0  0  0  0
  4  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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
M  END

HMDB0247902
     RDKit          3D
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsul...
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.2878    3.8774    2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    3.3739    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063    3.3955    0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    2.7602    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    2.7249    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.1429    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.5778   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.9775   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -0.4905   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.8302   -0.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.2580    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.3294    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.6310   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.0249    0.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.4644    0.3369 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8357   -2.9614    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.6930   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.1894   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.0057   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.0018   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8517   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    1.8698   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    2.7231   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    2.5465   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    1.5447    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    0.6829   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -0.3238    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.3258   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.8584   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.5871   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -1.0605    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1515    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -2.7504    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -3.2751   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -2.3961   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.6166   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    2.1967   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    4.3273    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    4.2344   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8325    2.4951    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    3.1715    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.1249    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.1168   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.4955   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.6539    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.7622   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8791   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.5486   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.2275    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -1.6712   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    0.1339   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.9654   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    3.5173   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476    3.2096    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.4125    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -0.4124    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.2755    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.6745    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -2.9139    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -1.6607    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.0607    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -3.6286    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -3.4387   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -4.3150    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.6918   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -3.0528   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.1812   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    2.2246   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37  4  1  0
 27 18  1  0
 35 30  1  0
 26 21  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
M  END


  Mrv1652309112103032D          

 37 40  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  1  6  1  0  0  0  0
  4  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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247902

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)

> <INCHI_KEY>
XXTWZTPVNIYSJZ-UHFFFAOYSA-N

> <FORMULA>
C27H31N5O4S

> <MOLECULAR_WEIGHT>
521.64

> <EXACT_MASS>
521.209675672

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68185441217514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4073309738317588

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.222880797123027

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.029810129858685

> <JCHEM_PKA_STRONGEST_BASIC>
11.426957883748852

> <JCHEM_POLAR_SURFACE_AREA>
145.45

> <JCHEM_REFRACTIVITY>
152.99389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247902
     RDKit          3D
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsul...
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.2878    3.8774    2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    3.3739    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063    3.3955    0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    2.7602    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    2.7249    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.1429    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.5778   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.9775   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -0.4905   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.8302   -0.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.2580    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.3294    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.6310   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.0249    0.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.4644    0.3369 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8357   -2.9614    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.6930   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.1894   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.0057   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.0018   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8517   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    1.8698   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    2.7231   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    2.5465   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    1.5447    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    0.6829   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -0.3238    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.3258   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.8584   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.5871   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -1.0605    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1515    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -2.7504    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -3.2751   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -2.3961   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.6166   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    2.1967   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    4.3273    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    4.2344   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8325    2.4951    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    3.1715    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.1249    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.1168   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.4955   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.6539    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.7622   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8791   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.5486   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.2275    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -1.6712   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    0.1339   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.9654   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    3.5173   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476    3.2096    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.4125    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -0.4124    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.2755    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.6745    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -2.9139    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -1.6607    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.0607    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -3.6286    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -3.4387   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -4.3150    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.6918   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -3.0528   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.1812   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    2.2246   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37  4  1  0
 27 18  1  0
 35 30  1  0
 26 21  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -8.002   3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM   25  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0247902
HETATM    1  N1  UNL     1      -6.288   3.877   2.289  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.213   3.374   1.100  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.306   3.395   0.198  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.941   2.760   0.687  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.856   2.725   1.537  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.657   2.143   1.146  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.496   1.578  -0.098  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.228   0.978  -0.528  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.053  -0.490  -0.168  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.256  -0.830  -0.713  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.285  -1.258   0.154  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.036  -1.329   1.384  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.641  -1.631  -0.277  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.485  -2.025   0.822  1.00  0.00           N  
HETATM   15  S1  UNL     1       5.060  -2.464   0.337  1.00  0.00           S  
HETATM   16  O2  UNL     1       5.836  -2.961   1.553  1.00  0.00           O  
HETATM   17  O3  UNL     1       4.933  -3.693  -0.553  1.00  0.00           O  
HETATM   18  C10 UNL     1       5.952  -1.189  -0.432  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.864  -1.006  -1.794  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.568   0.002  -2.446  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.384   0.852  -1.722  1.00  0.00           C  
HETATM   22  C14 UNL     1       8.101   1.870  -2.354  1.00  0.00           C  
HETATM   23  C15 UNL     1       8.916   2.723  -1.660  1.00  0.00           C  
HETATM   24  C16 UNL     1       9.009   2.546  -0.298  1.00  0.00           C  
HETATM   25  C17 UNL     1       8.308   1.545   0.353  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.482   0.683  -0.373  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.774  -0.324   0.256  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.121  -1.326  -0.743  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.813  -1.858  -1.874  1.00  0.00           O  
HETATM   30  N5  UNL     1      -3.387  -1.587  -0.196  1.00  0.00           N  
HETATM   31  C21 UNL     1      -3.763  -1.060   1.088  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.382  -2.152   1.961  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.562  -2.750   1.267  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.187  -3.275  -0.075  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.337  -2.396  -0.915  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.601   1.617  -0.958  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.788   2.197  -0.562  1.00  0.00           C  
HETATM   38  H1  UNL     1      -7.131   4.327   2.672  1.00  0.00           H  
HETATM   39  H2  UNL     1      -7.626   4.234  -0.327  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.833   2.495   0.050  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.968   3.172   2.538  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.815   2.125   1.829  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.066   1.117  -1.630  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.337   1.495  -0.065  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.019  -0.654   0.917  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.447  -0.762  -1.742  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.139  -0.879  -0.918  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.558  -2.549  -0.933  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.574  -1.227   1.507  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.226  -1.671  -2.359  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.491   0.134  -3.503  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.992   1.965  -3.429  1.00  0.00           H  
HETATM   53  H16 UNL     1       9.483   3.517  -2.112  1.00  0.00           H  
HETATM   54  H17 UNL     1       9.648   3.210   0.277  1.00  0.00           H  
HETATM   55  H18 UNL     1       8.388   1.412   1.428  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.889  -0.412   1.326  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.513  -0.276   0.964  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.911  -0.675   1.673  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.633  -2.914   2.222  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.721  -1.661   2.884  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.424  -2.061   1.240  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.892  -3.629   1.886  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.153  -3.439  -0.640  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.767  -4.315   0.015  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.002  -1.692  -1.480  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.800  -3.053  -1.648  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.492   1.181  -1.933  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.643   2.225  -1.233  1.00  0.00           H  
CONECT    1    2    2   38
CONECT    2    3    4
CONECT    3   39   40
CONECT    4    5    5   37
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8   36
CONECT    8    9   43   44
CONECT    9   10   28   45
CONECT   10   11   46
CONECT   11   12   12   13
CONECT   13   14   47   48
CONECT   14   15   49
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   19   27
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   26
CONECT   22   23   23   52
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   27
CONECT   27   56
CONECT   28   29   29   30
CONECT   30   31   35
CONECT   31   32   57   58
CONECT   32   33   59   60
CONECT   33   34   61   62
CONECT   34   35   63   64
CONECT   35   65   66
CONECT   36   37   37   67
CONECT   37   68
END

HMDB0247902
     RDKit          3D
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsul...
 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.2878    3.8774    2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    3.3739    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063    3.3955    0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    2.7602    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    2.7249    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.1429    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.5778   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.9775   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -0.4905   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.8302   -0.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.2580    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.3294    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.6310   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.0249    0.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.4644    0.3369 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8357   -2.9614    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.6930   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.1894   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.0057   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.0018   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8517   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    1.8698   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    2.7231   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    2.5465   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    1.5447    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    0.6829   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -0.3238    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.3258   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.8584   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.5871   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -1.0605    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1515    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -2.7504    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -3.2751   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -2.3961   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.6166   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    2.1967   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    4.3273    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    4.2344   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8325    2.4951    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    3.1715    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.1249    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.1168   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.4955   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.6539    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.7622   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8791   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.5486   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.2275    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -1.6712   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    0.1339   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.9654   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    3.5173   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476    3.2096    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.4125    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -0.4124    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.2755    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.6745    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -2.9139    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -1.6607    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.0607    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -3.6286    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -3.4387   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -4.3150    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.6918   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -3.0528   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.1812   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    2.2246   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37  4  1  0
 27 18  1  0
 35 30  1  0
 26 21  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide	HMDB
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide, (+-)-isomer	HMDB
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide, (S)-isomer	HMDB
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide, monohydroiodide	HMDB
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide, monohydroiodide, (S)-isomer	HMDB
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide, monosodium salt	HMDB
N-alpha-(2-Naphthylsulfonyl-gly)-4-amindino-phe piperidide hydroiodide	HMDB
N-alpha-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide	HMDB
NAPAP	HMDB
NAS-gly-phe-4-am-pip	HMDB
Nas-gly-pam-phe-p	HMDB

Chemical Formula

C₂₇H₃₁N₅O₄S

Average Molecular Weight

521.64

Monoisotopic Molecular Weight

521.209675672

IUPAC Name

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide

Traditional Name

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N2CCCCC2)C=C1

InChI Identifier

InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)

InChI Key

XXTWZTPVNIYSJZ-UHFFFAOYSA-N

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
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
2-naphthalene sulfonamide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Naphthalene
N-acyl-piperidine
Monocyclic benzene moiety
Benzenoid
Piperidine
Organosulfonic acid amide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tertiary carboxylic acid amide
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Amidine
Carboxylic acid amidine
Azacycle
Organoheterocyclic compound
Carboximidamide
Organosulfur compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	1.41	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	11.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.99 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.766	30932474
DeepCCS	[M-H]-	219.37	30932474
DeepCCS	[M-2H]-	252.254	30932474
DeepCCS	[M+Na]+	227.678	30932474
AllCCS	[M+H]+	219.5	32859911
AllCCS	[M+H-H2O]+	217.9	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	212.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-	NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N2CCCCC2)C=C1	6783.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-	NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N2CCCCC2)C=C1	3966.3	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-	NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N2CCCCC2)C=C1	5301.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4977.4	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4291.0	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6805.9	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4849.0	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4222.5	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	7214.4	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4760.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4211.1	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	7146.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	4879.8	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	4293.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	7161.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	4850.1	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	4463.5	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	6639.8	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4823.3	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4319.0	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6492.0	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4788.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4377.6	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	6469.0	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4890.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4470.3	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6565.4	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4654.0	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4307.0	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	6994.5	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4778.5	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4412.3	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	7022.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4661.0	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4374.1	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	6892.8	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4749.2	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4463.6	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6075.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #2	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	4743.4	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #2	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	4541.0	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #2	C[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	6244.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	4790.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	4667.4	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #3	C[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C	6372.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4697.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4397.7	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	6115.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4752.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4518.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6239.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4741.3	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4548.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	6217.9	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4607.1	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4482.2	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	6778.4	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4686.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4530.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5725.4	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4695.6	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4670.2	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5862.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	4735.2	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	4739.3	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)N1CCCCC1	6020.1	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4650.3	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	4585.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1	5917.6	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4667.4	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4733.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5567.1	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5219.3	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4523.5	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6723.1	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5106.6	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4447.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	7149.8	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	5067.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4452.9	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	7062.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	5133.0	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	4541.6	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1)S(=O)(=O)C1=CC=C2C=CC=CC2=C1	7087.9	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	5358.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	4882.5	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	6424.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5284.6	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4783.7	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6340.1	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5292.3	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	4839.1	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	6304.8	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5386.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4956.7	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6413.0	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5177.2	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	4751.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	6857.5	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5279.6	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	4880.6	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6900.2	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	5186.2	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	4865.7	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N)C=C1)C(=O)N1CCCCC1	6732.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5417.2	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5085.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CC(NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5952.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCCC1	5437.7	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCCC1	5159.0	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C(CC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCCC1	6027.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	5504.1	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	5335.7	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	6143.7	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5366.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5043.3	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	6004.5	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5444.4	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	5210.6	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CC(NC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCCC2)C=C1	6108.3	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5445.9	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5252.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	6069.0	Standard polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5339.1	Semi standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	5157.8	Standard non polar	33892256
Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CC(C(=O)N2CCCCC2)N(C(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)[Si](C)(C)C(C)(C)C)C=C1	6617.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 10V, Positive-QTOF	splash10-00di-0100190000-855ba66f44900c70fc36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 20V, Positive-QTOF	splash10-004l-2931010000-747a68c5ce45f387d386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 40V, Positive-QTOF	splash10-004l-2900000000-826f65fe6a1c0e136e1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 10V, Negative-QTOF	splash10-00di-0003190000-a35f067c30ab8f310868	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 20V, Negative-QTOF	splash10-024l-0931020000-233ef10267f871b2f025	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- 40V, Negative-QTOF	splash10-002f-5920000000-5d4bb5a1bd8d509eacfd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)- (HMDB0247902)

MOL for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

3D MOL for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

3D SDF for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

3D-SDF for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

PDB for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

3D PDB for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

SMILES for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

INCHI for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

Structure for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

3D Structure for HMDB0247902 (Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra