NP-MRD: Showing NP-Card for (2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate (NP0323438)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-12 02:51:50 UTC

Updated at

2022-09-12 02:51:51 UTC

NP-MRD ID

NP0323438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate

Description

L010681 belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. (2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate is found in Martinella iquitoensis. Based on a literature review very few articles have been published on L010681.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204512D          

 45 47  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    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   -6.6000    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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   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
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -8.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -8.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756   -9.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137  -10.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108  -11.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2628  -12.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079  -12.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698  -11.8815    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
  2  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  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  2  0  0  0  0
 28 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  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
 43 45  1  0  0  0  0
M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   10.2094   -4.8937    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   -4.1013    3.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -3.2813    3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -2.2322    4.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -3.3779    2.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838   -2.9357    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -3.1826    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -2.2725   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -0.8594   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -2.7228   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -2.2142   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -0.9844   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.0298   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.6750   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.6907    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -1.4625    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.1768    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.8662    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.6040   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.1657    0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8552    1.8786   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2769    3.2425   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    3.7194   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    3.2229   -0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    3.7320   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    3.8148    0.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    3.5371    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.1548   -1.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    5.1802   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    6.5041   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    7.5690   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    7.4739   -3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    8.8687   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.2273    0.8552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0370    0.8520    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.3176    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024   -0.0696    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -1.0926    0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -2.4194    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -2.8190    1.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -2.2295    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -3.3338   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -3.8222   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6448   -4.6665   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268   -5.9387   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893   -6.7445   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -6.6844    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    0.1385    1.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -2.2995    4.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435   -1.3912    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -3.7789    2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027   -1.8892    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -3.5120    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -4.2291    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -0.2257    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -0.7298   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -0.4200   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -3.8526   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -2.5012   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -2.7109    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.2819    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    1.4039   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.4413    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    1.2332   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.8696    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    3.3070   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    3.2853   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    4.8024   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    3.7348   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    4.8352   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    5.3003   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    6.5937   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    8.4779   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    6.7392   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    7.1552   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    8.9884   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    9.7024   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    8.9895   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    1.9865    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    0.1262   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.8179    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.5871    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008    1.0084    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -0.4205    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494    0.8517    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -0.8451   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -3.6153   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -4.3033   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6193   -2.9631   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -4.1916    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1569   -7.7012   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -6.2955   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5379   -7.0250   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4340   -7.2865    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412   -7.3439    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837   -5.9565    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -0.4498    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 47  1  0
 45 44  2  3
 44 43  1  0
 43 42  1  0
 42 39  1  0
 39 40  2  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 48  1  0
 48 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 19  1  0
 19 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 21 34  1  0
 18 17  1  0
 24 20  1  0
 46 91  1  0
 46 92  1  0
 46 93  1  0
 47 94  1  0
 47 95  1  0
 47 96  1  0
 44 90  1  0
 43 88  1  0
 43 89  1  0
 42 87  1  0
 40 41  1  0
 38 86  1  0
 37 84  1  0
 37 85  1  0
 36 82  1  0
 36 83  1  0
 35 80  1  0
 35 81  1  0
 34 79  1  1
 48 97  1  0
 16 61  1  0
 15 60  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  6
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 27  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 10 58  1  0
 10 59  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
  7 54  1  0
  6 52  1  0
  6 53  1  0
  5 51  1  0
  4 49  1  0
  4 50  1  0
  2  1  1  0
M  END


  Mrv1652309122204512D          

 45 47  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    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   -6.6000    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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   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
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -8.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -8.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756   -9.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137  -10.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108  -11.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2628  -12.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079  -12.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698  -11.8815    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
  2  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  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  2  0  0  0  0
 28 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  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
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCNC(=N)NCCCC1NC2=CC=C(C=C2C2C1CCN2C(=N)NCC=C(C)C)C(=O)OC\C(C)=C\CNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N10O2/c1-21(2)10-15-40-32(36)39-14-6-7-27-25-13-18-43(33(37)41-16-11-22(3)4)29(25)26-19-24(8-9-28(26)42-27)30(44)45-20-23(5)12-17-38-31(34)35/h8-12,19,25,27,29,42H,6-7,13-18,20H2,1-5H3,(H2,37,41)(H4,34,35,38)(H3,36,39,40)/b23-12+

> <INCHI_KEY>
FPVNQNWIIKWQLV-FSJBWODESA-N

> <FORMULA>
C33H52N10O2

> <MOLECULAR_WEIGHT>
620.847

> <EXACT_MASS>
620.427470954

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.69702012669758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[N'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[N-(3-methylbut-2-en-1-yl)carbamimidoyl]-1H,2H,3H,3aH,4H,5H,9bH-pyrrolo[3,2-c]quinoline-8-carboxylate

> <JCHEM_LOGP>
2.881335484000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68166614524643

> <JCHEM_PKA_STRONGEST_BASIC>
12.45055867112561

> <JCHEM_POLAR_SURFACE_AREA>
187.26000000000002

> <JCHEM_REFRACTIVITY>
216.90639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[N'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[N-(3-methylbut-2-en-1-yl)carbamimidoyl]-2H,3H,3aH,4H,5H,9bH-pyrrolo[3,2-c]quinoline-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      29.341 -12.320   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      32.008 -12.320   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      30.675 -10.010   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.860 -14.890   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.486 -16.297   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.018 -16.136   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.048 -17.281   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      19.554 -16.961   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      17.572 -18.745   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      18.603 -19.890   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.127 -21.354   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.157 -22.499   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.681 -23.964   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.664 -22.179   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   18   32                                                       
CONECT   32   31   15   33                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   13   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂N₁₀O₂

Average Mass

620.8470 Da

Monoisotopic Mass

620.42747 Da

IUPAC Name

(2E)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[N'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[N-(3-methylbut-2-en-1-yl)carbamimidoyl]-1H,2H,3H,3aH,4H,5H,9bH-pyrrolo[3,2-c]quinoline-8-carboxylate

Traditional Name

(2E)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[N'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[N-(3-methylbut-2-en-1-yl)carbamimidoyl]-2H,3H,3aH,4H,5H,9bH-pyrrolo[3,2-c]quinoline-8-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC(=N)NCCCC1NC2=CC=C(C=C2C2C1CCN2C(=N)NCC=C(C)C)C(=O)OC\C(C)=C\CNC(N)=N

InChI Identifier

InChI=1S/C33H52N10O2/c1-21(2)10-15-40-32(36)39-14-6-7-27-25-13-18-43(33(37)41-16-11-22(3)4)29(25)26-19-24(8-9-28(26)42-27)30(44)45-20-23(5)12-17-38-31(34)35/h8-12,19,25,27,29,42H,6-7,13-18,20H2,1-5H3,(H2,37,41)(H4,34,35,38)(H3,36,39,40)/b23-12+

InChI Key

FPVNQNWIIKWQLV-FSJBWODESA-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
Martinella iquitoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Pyrroloquinoline
Tetrahydroquinoline
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Pyrrolidine
Carboxylic acid ester
Guanidine
Tertiary amine
Amino acid or derivatives
Secondary amine
Azacycle
Carboximidamide
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.88	ChemAxon
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	12.45	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	216.91 m³·mol⁻¹	ChemAxon
Polarizability	72.7 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

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

44211718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate (NP0323438)

MOL for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

3D MOL for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

3D SDF for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

3D-SDF for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

PDB for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

3D PDB for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

SMILES for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

INCHI for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

Structure for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)

3D Structure for NP0323438 ((2e)-4-carbamimidamido-2-methylbut-2-en-1-yl 4-{3-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]propyl}-1-[n-(3-methylbut-2-en-1-yl)carbamimidoyl]-2h,3h,3ah,4h,5h,9bh-pyrrolo[3,2-c]quinoline-8-carboxylate)