NP-MRD: Showing NP-Card for 3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol (NP0293916)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 02:11:37 UTC

Updated at

2022-09-10 02:11:37 UTC

NP-MRD ID

NP0293916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol

Description

3-{[4-(Dimethylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol is found in Photorhabdus luminescens. Based on a literature review very few articles have been published on 3-{[4-(dimethylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204112D          

 45 46  0  0  0  0            999 V2000
   -6.6407    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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    2.0625    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    0.8250    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
   -2.1434   -1.2375    0.0000 N   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
   -1.4289   -1.6500    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    6.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    5.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    5.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    3.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692    2.5172    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 20  9  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 23  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 31  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 38  1  4  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   -1.0980    6.8122   -2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    5.4697   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.5953   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    4.3753   -2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    3.0085   -2.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7685    3.0091   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    2.5119    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    2.5784    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    1.8652   -0.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0310    2.0871    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    3.6014    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.5143   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    0.5814   -0.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -0.5638   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -1.6059   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.9446    0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5255   -1.6731    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.1859    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -2.8652    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -3.2443    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.4875    1.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -1.9262    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -2.6219    2.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -1.8688    0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5959   -3.3211    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -4.0793   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -5.5541   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.6002   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.0733   -0.7177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.2751   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.5118   -2.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.0963   -1.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1197    0.9899   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.2236   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.8210    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.1462    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.1653    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -1.8904    2.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -3.2610    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -1.3067    3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -1.7561    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -1.0891   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.9599   -2.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.7090   -2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.4187   -4.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    7.5113   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    6.6149   -3.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    7.3294   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    5.2766   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    4.9180   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    5.3467   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    6.6545   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    4.6225   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    4.3517   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.1995   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    2.4062    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    2.5179   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    1.7550    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    4.0925    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    4.0475   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    3.7193    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    0.6414   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    2.2916   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.2438    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -2.5674   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.0317    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -2.5247    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0090    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -1.3489    3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -3.7117    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942   -2.1202    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385   -3.3244    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -3.6314    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.9406    3.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -4.1451    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -3.5689    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -1.4165    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -3.4195   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -3.7697    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -4.0451   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -6.0150   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -6.0997    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -5.5738   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -3.1025   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -4.4748   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -3.0172   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.9779   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    1.5736   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.5298   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    2.0188   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.8531    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.5995    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -3.5806    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -3.9326    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998   -3.3277    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -1.9093    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -0.2837    3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -1.2708    4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -2.7813   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.5986   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    2.8382   -4.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 28  1  0
 26 25  1  0
 25 24  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 41  1  0
 41 42  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 32 43  1  0
 43 44  2  0
 44 45  1  0
 44  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 22 24  1  0
 42 34  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 26 80  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 25 78  1  0
 25 79  1  0
 24 77  1  1
 31 87  1  0
 32 88  1  1
 33 89  1  0
 33 90  1  0
 35 91  1  0
 36 92  1  0
 41 99  1  0
 42100  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 45101  1  0
  5 55  1  1
  4 53  1  0
  4 54  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  8 56  1  0
  9 57  1  6
 15 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 23 76  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
M  END


  Mrv1652309102204112D          

 45 46  0  0  0  0            999 V2000
   -6.6407    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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    2.0625    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    0.8250    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
   -2.1434   -1.2375    0.0000 N   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
   -1.4289   -1.6500    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    6.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    5.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    5.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    3.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692    2.5172    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 20  9  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 23  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 31  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 38  1  4  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CC2=CC=C(C=C2)N(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56N6O5/c1-19(2)15-25-30(41)36-27(17-21(5)6)33(44)39-29(22(7)8)34(45)38-26(16-20(3)4)31(42)37-28(32(43)35-25)18-23-11-13-24(14-12-23)40(9)10/h11-14,19-22,25-29H,15-18H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,45)(H,39,44)

> <INCHI_KEY>
NEINRBUPCHIHFL-UHFFFAOYSA-N

> <FORMULA>
C34H56N6O5

> <MOLECULAR_WEIGHT>
628.859

> <EXACT_MASS>
628.431218927

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.19807886877845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-(dimethylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol

> <JCHEM_LOGP>
1.9029326148437955

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.8138444472924715

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.323881157888626

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000429486

> <JCHEM_POLAR_SURFACE_AREA>
166.18999999999997

> <JCHEM_REFRACTIVITY>
178.15950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.396   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.252   2.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.572   0.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.787   2.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.467   4.144   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.335  -3.080   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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.190   7.190   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.726   6.715   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.510   8.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.366   9.727   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.901   9.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.757  10.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.581   7.745   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.975   9.173   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.601  10.580   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.696  11.825   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.133  10.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.759  12.147   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.291  12.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.854  13.393   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.038   9.495   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -10.570   9.334   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.475  10.580   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -11.196   7.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.728   7.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.633   9.012   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.164   8.851   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.007  10.419   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -10.291   6.681   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -10.611   5.175   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.076   4.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   11                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆N₆O₅

Average Mass

628.8590 Da

Monoisotopic Mass

628.43122 Da

IUPAC Name

3-{[4-(dimethylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol

Traditional Name

3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CC2=CC=C(C=C2)N(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C34H56N6O5/c1-19(2)15-25-30(41)36-27(17-21(5)6)33(44)39-29(22(7)8)34(45)38-26(16-20(3)4)31(42)37-28(32(43)35-25)18-23-11-13-24(14-12-23)40(9)10/h11-14,19-22,25-29H,15-18H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,45)(H,39,44)

InChI Key

NEINRBUPCHIHFL-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

Species Name	Source	Reference
Photorhabdus luminescens	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.9	ChemAxon
pKa (Strongest Acidic)	-6.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.16 m³·mol⁻¹	ChemAxon
Polarizability	70.2 Å³	ChemAxon
Number of Rings	2	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

163038382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol (NP0293916)

MOL for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

3D MOL for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

3D SDF for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

3D-SDF for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

PDB for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

3D PDB for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

SMILES for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

INCHI for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

Structure for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)

3D Structure for NP0293916 (3-{[4-(dimethylamino)phenyl]methyl}-9-isopropyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol)