NP-MRD: Showing NP-Card for (2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid (NP0300637)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 13:08:40 UTC

Updated at

2022-09-10 13:08:40 UTC

NP-MRD ID

NP0300637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid

Description

CHEMBL552096 belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on CHEMBL552096.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215082D          

 40 42  0  0  1  0            999 V2000
  -13.9696    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8548   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5049   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3901   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6252   -1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9751   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2101   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0953   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7454   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5104   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8459   -3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3228   -2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0899   -0.5960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2774   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7543    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9339    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4423    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2862    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3930    3.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    4.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    4.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    2.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8662    2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0832    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7477    2.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2326    3.0861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9000    2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7175    3.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5651    3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  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  2  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   11.1106   -0.6693    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971    0.0706    2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8859    0.9473    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    1.8824    3.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    0.9461    0.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9864   -0.2924    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975   -1.1345    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   -2.4287    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -2.3264   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -1.6435   -1.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.2560   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.1006   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.2282   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -1.3986   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.0889   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.1300   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.5741   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0991   -0.5507   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.9618    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -0.9230    0.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7290   -1.8880   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    0.4579    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    1.5673    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    2.8436    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.8543   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7149    1.4580   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849    1.0246   -2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2237    1.6310   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    0.6475    0.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0549   -0.6376    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -1.3210    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.4815    1.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4098   -0.7610    3.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    0.2598    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.6006    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    2.3429    2.0959 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7143    2.0630    3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    1.7095    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    3.9685    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -2.2541   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -3.4688   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    2.1521    3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    2.2932    3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903    1.8719    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -0.8117   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.0520   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -1.4001    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   -0.5829    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -3.0597    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -2.9811    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -3.3472   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298   -1.8083   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939   -0.0199   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.4215   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    0.8848   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -2.1285   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.8618   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.7353   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2055   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.8632   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    0.8633   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.6276   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -1.3932   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    0.3310   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -0.4759    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -2.0532    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   -1.4920   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -2.5143   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -2.6919   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.5948    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    3.6523    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    3.1396    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    3.4520   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    3.3512   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    1.8938   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    0.8515   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525    0.1851   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5794    0.8590   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3538    2.6149   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7557    1.6565   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375    1.3005    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1142   -0.3633    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587   -1.2697   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257   -2.3405    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666   -0.7317    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -2.5503    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.7149    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -1.3572    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    0.2760    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.1380    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.1805    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    4.1072    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 20  1  0
 20 21  1  6
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 10 40  1  0
 40 41  2  0
 17 34  1  0
 34 35  1  0
 35 36  1  0
 36 39  1  0
 36 37  2  0
 36 38  2  0
 20 32  1  0
 40 13  1  0
 26 29  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 32 86  1  1
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 29 81  1  1
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 19 65  1  0
 19 66  1  0
 18 63  1  0
 18 64  1  0
 17 62  1  1
 16 60  1  0
 16 61  1  0
 15 58  1  0
 15 59  1  0
 14 56  1  0
 14 57  1  0
 12 55  1  0
 11 53  1  0
 11 54  1  0
  9 51  1  0
  9 52  1  0
  8 49  1  0
  8 50  1  0
  7 47  1  0
  7 48  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  0
  4 42  1  0
  4 43  1  0
  2  1  1  0
 34 90  1  0
 34 91  1  0
 39 92  1  0
M  END


  Mrv1652309102215082D          

 40 42  0  0  1  0            999 V2000
  -13.9696    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8548   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5049   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3901   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6252   -1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9751   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2101   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0953   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7454   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5104   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8459   -3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3228   -2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0899   -0.5960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2774   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7543    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9339    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4423    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2862    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3930    3.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    4.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    4.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    2.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8662    2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0832    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7477    2.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2326    3.0861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9000    2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7175    3.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5651    3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  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  2  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CCN(CCCCNC(N)=N)C1=O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N4O5S/c1-22-12-13-25-26(11-8-16-29(25,2)3)30(22,4)17-14-23(21-39-40(36,37)38)9-7-10-24-15-20-34(27(24)35)19-6-5-18-33-28(31)32/h11,15,22-23,25H,5-10,12-14,16-21H2,1-4H3,(H4,31,32,33)(H,36,37,38)/t22-,23?,25-,30-/m0/s1

> <INCHI_KEY>
QFJUUZMSENDBFD-HMDKUDOWSA-N

> <FORMULA>
C30H52N4O5S

> <MOLECULAR_WEIGHT>
580.83

> <EXACT_MASS>
580.365841964

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.34287026550938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-{2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]pentyl)oxy]sulfonic acid

> <JCHEM_LOGP>
4.268320085952834

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911743218448454

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4827926425496711

> <JCHEM_PKA_STRONGEST_BASIC>
12.149005958814644

> <JCHEM_POLAR_SURFACE_AREA>
145.81

> <JCHEM_REFRACTIVITY>
171.16830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5H-pyrrol-3-yl]pentyl)oxysulfonic acid

> <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     -26.077   0.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.862  -0.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.076  -1.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.862  -3.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.434  -3.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.220  -2.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.792  -3.214   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.578  -4.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.791  -5.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.219  -5.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.846  -6.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.736  -5.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.434  -1.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.918  -0.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -23.808   0.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.277   0.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.650   1.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.119   2.023   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.492   3.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.961   3.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.334   4.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.104   6.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.074   7.476   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -15.667   6.850   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -14.333   7.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.000   6.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.666   7.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.332   6.850   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -8.999   7.620   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -7.665   6.850   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.331   7.620   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -7.665   5.310   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -15.828   5.318   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -14.683   4.288   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -22.555   3.108   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -21.929   4.515   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0     -22.834   5.761   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0     -24.080   4.856   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -23.739   7.007   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.588   6.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   24   21   34                                                  
CONECT   34   33                                                            
CONECT   35   17   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂N₄O₅S

Average Mass

580.8300 Da

Monoisotopic Mass

580.36584 Da

IUPAC Name

[(2-{2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]pentyl)oxy]sulfonic acid

Traditional Name

(2-{2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5H-pyrrol-3-yl]pentyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CCN(CCCCNC(N)=N)C1=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C30H52N4O5S/c1-22-12-13-25-26(11-8-16-29(25,2)3)30(22,4)17-14-23(21-39-40(36,37)38)9-7-10-24-15-20-34(27(24)35)19-6-5-18-33-28(31)32/h11,15,22-23,25H,5-10,12-14,16-21H2,1-4H3,(H4,31,32,33)(H,36,37,38)/t22-,23?,25-,30-/m0/s1

InChI Key

QFJUUZMSENDBFD-HMDKUDOWSA-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 sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Azacycle
Carboximidamide
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.27	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	171.17 m³·mol⁻¹	ChemAxon
Polarizability	66.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24618787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25242869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid (NP0300637)

MOL for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

3D MOL for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

3D SDF for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

3D-SDF for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

PDB for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

3D PDB for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

SMILES for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

INCHI for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

Structure for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)

3D Structure for NP0300637 ((2-{2-[(1s,2s,4ar)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(4-carbamimidamidobutyl)-2-oxo-5h-pyrrol-3-yl]pentyl)oxysulfonic acid)