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 22:19:30 UTC

Update Date

2021-09-26 23:17:14 UTC

HMDB ID

HMDB0259597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide

Description

3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenecarboximidic acid, 4-((2s)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide 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


  Mrv1652309122100192D          

 35 38  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -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 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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
M  END

HMDB0259597
     RDKit          3D
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalen...
 66 69  0  0  0  0  0  0  0  0999 V2000
   -1.1437   -2.4658    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.0896    1.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.7699    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.5209    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.3484    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.5286    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.6542    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.5050   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5957   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    3.9026   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    5.0115   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    4.6452   -2.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    6.2302   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    6.8171   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    4.0317    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.9212    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.5963    1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    2.3279   -0.0811 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8059    3.5815    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.7520   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.2756   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.3090   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.4852   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.4062   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.2139   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.1140   -3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.1641   -3.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.3494   -3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.4503   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.3710   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -3.1739    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.1334    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -5.4956    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -5.2854    2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.9153    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -3.4423    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -2.6852    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.7167   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.1297   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.8361    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.3661    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.5222   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    2.4744   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    4.7045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    4.3440   -3.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    6.9309    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    7.1672    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.0025    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    3.0678    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5699    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.0009    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.5148   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.1871   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.7475   -4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.8539   -4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.4168   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3377   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.6845    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -4.0199    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -4.0399    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -6.1785    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -5.9061    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2776    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -6.0604    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.9641    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.3977    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16  7  1  0
 30 21  1  0
 35 31  1  0
 29 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 30 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
M  END


  Mrv1652309122100192D          

 35 38  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -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 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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259597

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)

> <INCHI_KEY>
ZPDICRPCOSQEDS-UHFFFAOYSA-N

> <FORMULA>
C26H31N5O3S

> <MOLECULAR_WEIGHT>
493.63

> <EXACT_MASS>
493.214761052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.43570608697994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.9283274196321822

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.553562570967422

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.054499803095142

> <JCHEM_PKA_STRONGEST_BASIC>
8.641203663524188

> <JCHEM_POLAR_SURFACE_AREA>
130.88

> <JCHEM_REFRACTIVITY>
138.53079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259597
     RDKit          3D
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalen...
 66 69  0  0  0  0  0  0  0  0999 V2000
   -1.1437   -2.4658    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.0896    1.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.7699    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.5209    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.3484    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.5286    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.6542    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.5050   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5957   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    3.9026   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    5.0115   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    4.6452   -2.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    6.2302   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    6.8171   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    4.0317    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.9212    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.5963    1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    2.3279   -0.0811 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8059    3.5815    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.7520   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.2756   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.3090   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.4852   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.4062   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.2139   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.1140   -3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.1641   -3.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.3494   -3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.4503   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.3710   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -3.1739    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.1334    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -5.4956    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -5.2854    2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.9153    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -3.4423    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -2.6852    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.7167   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.1297   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.8361    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.3661    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.5222   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    2.4744   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    4.7045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    4.3440   -3.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    6.9309    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    7.1672    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.0025    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    3.0678    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5699    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.0009    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.5148   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.1871   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.7475   -4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.8539   -4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.4168   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3377   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.6845    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -4.0199    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -4.0399    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -6.1785    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -5.9061    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2776    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -6.0604    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.9641    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.3977    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16  7  1  0
 30 21  1  0
 35 31  1  0
 29 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 30 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
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.755  -4.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.231  -6.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771  -6.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.247  -4.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.667   9.240   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -5.335   7.700   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM   23  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   26                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0259597
HETATM    1  C1  UNL     1      -1.144  -2.466   0.626  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.138  -2.090   1.600  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.303  -0.770   1.803  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.194  -0.521   2.643  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.269   0.348   1.033  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.718   0.529   1.494  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.295   1.654   0.721  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.923   1.505  -0.482  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.439   2.596  -1.144  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.365   3.903  -0.656  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.934   5.011  -1.413  1.00  0.00           C  
HETATM   12  N2  UNL     1      -4.564   4.645  -2.666  1.00  0.00           N  
HETATM   13  N3  UNL     1      -3.955   6.230  -1.130  1.00  0.00           N  
HETATM   14  N4  UNL     1      -3.435   6.817  -0.017  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.728   4.032   0.557  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.203   2.921   1.231  1.00  0.00           C  
HETATM   17  N5  UNL     1       0.432   1.596   1.305  1.00  0.00           N  
HETATM   18  S1  UNL     1       1.094   2.328  -0.081  1.00  0.00           S  
HETATM   19  O2  UNL     1       1.806   3.581   0.366  1.00  0.00           O  
HETATM   20  O3  UNL     1       0.059   2.752  -1.075  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.293   1.276  -0.836  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.622   1.309  -0.471  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.572   0.485  -1.062  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.207  -0.406  -2.048  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.168  -1.214  -2.620  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.811  -2.114  -3.614  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.490  -2.164  -3.993  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.543  -1.349  -3.411  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.882  -0.450  -2.423  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.946   0.371  -1.831  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.428  -3.174   2.424  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.221  -4.133   1.587  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.762  -5.496   2.008  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.650  -5.285   2.459  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.672  -3.915   3.105  1.00  0.00           C  
HETATM   36  H1  UNL     1      -0.823  -3.442   0.172  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.119  -2.685   1.103  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.281  -1.717  -0.168  1.00  0.00           H  
HETATM   39  H4  UNL     1      -0.246   0.130  -0.037  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.683   0.836   2.583  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.319  -0.366   1.465  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.020   0.522  -0.924  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.945   2.474  -2.114  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.576   4.705  -2.728  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.967   4.344  -3.432  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.022   6.931   0.839  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.454   7.167   0.018  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.620   5.002   1.017  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.701   3.068   2.198  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.047   1.570   2.119  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.930   2.001   0.301  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.618   0.515  -0.771  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.213  -1.187  -2.333  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.550  -2.747  -4.066  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.182  -2.854  -4.763  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.516  -1.417  -3.735  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.894   0.338  -2.129  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.155  -2.685   3.134  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.058  -4.020   0.501  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.322  -4.040   1.801  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.848  -6.179   1.131  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.400  -5.906   2.845  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.347  -5.278   1.620  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.923  -6.060   3.224  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.447  -3.964   4.187  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.640  -3.398   2.954  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   31
CONECT    3    4    4    5
CONECT    5    6   17   39
CONECT    6    7   40   41
CONECT    7    8    8   16
CONECT    8    9   42
CONECT    9   10   10   43
CONECT   10   11   15
CONECT   11   12   13   13
CONECT   12   44   45
CONECT   13   14
CONECT   14   46   47
CONECT   15   16   16   48
CONECT   16   49
CONECT   17   18   50
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   30
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   29
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30
CONECT   30   57
CONECT   31   32   35   58
CONECT   32   33   59   60
CONECT   33   34   61   62
CONECT   34   35   63   64
CONECT   35   65   66
END

HMDB0259597
     RDKit          3D
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalen...
 66 69  0  0  0  0  0  0  0  0999 V2000
   -1.1437   -2.4658    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.0896    1.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.7699    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.5209    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.3484    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.5286    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.6542    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.5050   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5957   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    3.9026   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    5.0115   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    4.6452   -2.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    6.2302   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    6.8171   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    4.0317    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.9212    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.5963    1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    2.3279   -0.0811 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8059    3.5815    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.7520   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.2756   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.3090   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.4852   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.4062   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.2139   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.1140   -3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.1641   -3.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.3494   -3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.4503   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.3710   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -3.1739    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -4.1334    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -5.4956    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -5.2854    2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.9153    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -3.4423    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -2.6852    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.7167   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.1297   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.8361    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.3661    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.5222   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    2.4744   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    4.7045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    4.3440   -3.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    6.9309    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    7.1672    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.0025    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    3.0678    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5699    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.0009    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.5148   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.1871   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.7475   -4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.8539   -4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.4168   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3377   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.6845    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -4.0199    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -4.0399    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -6.1785    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -5.9061    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2776    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -6.0604    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.9641    4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.3977    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16  7  1  0
 30 21  1  0
 35 31  1  0
 29 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 30 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulphonamido)propanamide	Generator
Benzenecarboximidate, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide	Generator
Benzenecarboximidate, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulphonyl)amino)-3-oxopropyl)-, hydrazide	Generator
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulphonyl)amino)-3-oxopropyl)-, hydrazide	Generator

Chemical Formula

C₂₆H₃₁N₅O₃S

Average Molecular Weight

493.63

Monoisotopic Molecular Weight

493.214761052

IUPAC Name

3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

Traditional Name

3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

CAS Registry Number

Not Available

SMILES

CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)

InChI Key

ZPDICRPCOSQEDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
2-naphthalene sulfonamide
Alpha-amino acid amide
Amphetamine or derivatives
Naphthalene
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid amidrazone
Hydrazone
Amidine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.99	ALOGPS
logP	2.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	52.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	210.512	30932474
DeepCCS	[M-H]-	208.117	30932474
DeepCCS	[M-2H]-	241.0	30932474
DeepCCS	[M+Na]+	216.856	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide	CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1	6385.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide	CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1	4034.5	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide	CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1	4786.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4570.7	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	3977.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7344.8	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4520.6	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4001.8	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6859.1	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4398.0	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4027.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7671.8	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4522.5	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4087.8	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6128.5	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4482.0	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4164.6	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6334.9	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4417.8	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4110.8	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7142.0	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4492.0	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4204.4	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6321.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4381.5	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4129.6	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6689.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4480.3	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4252.1	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5681.6	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4478.6	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4252.5	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5611.6	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4404.1	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4230.6	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5905.8	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4402.3	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4315.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6103.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4397.0	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4349.8	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6110.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4501.6	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4391.0	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5369.6	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4439.6	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4410.5	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5533.8	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4400.9	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4408.6	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,4TMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5449.4	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,5TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4507.8	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,5TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4563.3	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,5TMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5254.7	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4775.0	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4218.4	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7286.2	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4751.2	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4242.1	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6802.9	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4681.1	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4254.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,1TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(N)=NN)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7688.4	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4936.3	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4566.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5946.4	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4911.3	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4563.5	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6205.7	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4876.1	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4587.1	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	7022.9	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4930.1	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4606.0	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6203.1	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4844.3	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4604.2	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,2TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6585.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5077.7	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4883.4	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #1	CN(C(=O)C(CC1=CC=C(C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5619.7	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5030.7	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4876.4	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #2	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5547.3	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5039.9	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4951.4	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #3	CN(C(=O)C(CC1=CC=C(C(=NN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5790.0	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5039.6	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	4953.9	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #4	CN(C(=O)C(CC1=CC=C(C(=NN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5979.9	Standard polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5059.4	Semi standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	5004.6	Standard non polar	33892256
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide,3TBDMS,isomer #5	CN(C(=O)C(CC1=CC=C(C(N)=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2C=CC=CC2=C1)C1CCCC1	6028.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-4409100000-f89d865544b9486ede42	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

19471483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56603774

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 Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide (HMDB0259597)

MOL for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D MOL for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D SDF for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D-SDF for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

PDB for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D PDB for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

SMILES for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

INCHI for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

Structure for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D Structure for HMDB0259597 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra