NP-MRD: Showing NP-Card for 3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid (NP0283477)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 10:45:38 UTC

Updated at

2022-09-09 10:45:38 UTC

NP-MRD ID

NP0283477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

Description

Legonoxamine A belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on Legonoxamine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212452D          

 45 45  0  0  0  0            999 V2000
   -4.2868  -19.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
   11.3618   -1.5026    2.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -0.6002    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    0.7344    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    0.5890    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8657    0.0731    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965   -0.1134   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    1.1206   -0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    1.9491   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    1.5069    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.7155    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    2.7916    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    2.8226    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    1.8179    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    1.9068    2.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.9279    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.3230   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.4091   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.6617   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.4071   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.2535   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -1.6160   -3.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -2.0322   -3.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -2.6424   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -3.8563   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.2864   -2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -3.3838   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -2.8055   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584   -2.5671   -3.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -2.5574   -0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -2.0064   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.7365   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728   -0.1808   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618    1.0739   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5134    1.6691   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6424    1.9718   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    3.2271    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1649    1.1031    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900   -0.0261    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2321    1.4907    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8325    0.3770    2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0522   -0.6280    3.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6297   -1.6528    4.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0136   -1.6794    4.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7910   -0.6921    3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1970    0.3286    3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -0.9971    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7509   -2.1706    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -0.5061    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   -1.0289    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4701    1.1121    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226    1.4647    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806    1.6015    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -0.0914    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    0.8050   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669   -0.9264    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -0.8705    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.4847   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    1.3464   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    3.0527   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5927    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    2.7744    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    3.8482    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.6973    3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0712   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -0.4778   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -0.9359   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -1.1624   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    1.1974   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.4082   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.4469   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.0738   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.2314   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    0.3351   -4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -2.8262   -4.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.3707   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.0666   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -3.6267   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -4.2827   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -3.3343   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -2.7802   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -1.7923    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.0396   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -0.9419   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7107   -0.9362   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384    0.0195   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8556   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529    1.8152   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3170    0.9253   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    2.5575   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255    3.8789    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402    1.7589    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8506    2.4134    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778   -0.5854    3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -2.4578    4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4995   -2.4588    4.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8831   -0.6351    3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927    1.1147    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 22 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
M  END


  Mrv1652309092212452D          

 45 45  0  0  0  0            999 V2000
   -4.2868  -19.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N6O8/c32-19-7-2-10-22-35(43)29(40)17-15-27(38)33-20-8-3-11-23-36(44)30(41)18-16-28(39)34-21-9-4-12-24-37(45)31(42)25-26-13-5-1-6-14-26/h1,5-6,13-14,43-45H,2-4,7-12,15-25,32H2,(H,33,38)(H,34,39)

> <INCHI_KEY>
YVYARPMNFXTRBD-UHFFFAOYSA-N

> <FORMULA>
C31H52N6O8

> <MOLECULAR_WEIGHT>
636.791

> <EXACT_MASS>
636.384662658

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.55329455171199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxy-2-phenylacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

> <JCHEM_LOGP>
-1.9091751782241806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.433274958945883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835935909593736

> <JCHEM_PKA_STRONGEST_BASIC>
10.22470539775582

> <JCHEM_POLAR_SURFACE_AREA>
212.81999999999996

> <JCHEM_REFRACTIVITY>
170.71610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxy-2-phenylacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0      -8.002 -36.960   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.668 -36.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -33.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -31.570   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.001 -30.030   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -5.335 -29.260   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667 -24.640   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.000 -24.640   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668 -22.330   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002 -24.640   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      13.337 -23.100   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      17.338 -16.170   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂N₆O₈

Average Mass

636.7910 Da

Monoisotopic Mass

636.38466 Da

IUPAC Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxy-2-phenylacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

Traditional Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxy-2-phenylacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C31H52N6O8/c32-19-7-2-10-22-35(43)29(40)17-15-27(38)33-20-8-3-11-23-36(44)30(41)18-16-28(39)34-21-9-4-12-24-37(45)31(42)25-26-13-5-1-6-14-26/h1,5-6,13-14,43-45H,2-4,7-12,15-25,32H2,(H,33,38)(H,34,39)

InChI Key

YVYARPMNFXTRBD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.82 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	170.72 m³·mol⁻¹	ChemAxon
Polarizability	70.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid (NP0283477)

MOL for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D MOL for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D SDF for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D-SDF for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

PDB for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D PDB for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

SMILES for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

INCHI for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

Structure for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D Structure for NP0283477 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxy-2-phenylacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)