NP-MRD: Showing NP-Card for n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid (NP0161207)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 19:19:56 UTC

Updated at

2022-09-02 19:19:56 UTC

NP-MRD ID

NP0161207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid

Description

N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid is found in Caldora penicillata. Based on a literature review very few articles have been published on N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221192D          

 48 49  0  0  0  0            999 V2000
    0.2852   -5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -3.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -3.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -3.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   -4.1809    4.4338   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    3.3052   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    3.0703   -1.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1910    4.2334   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    2.4836   -0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0248    1.1290   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.1567   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    0.8894   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    1.8346    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    3.0799    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041    1.1261    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -0.1434   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -1.1437   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8644   -0.7384   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.4087   -0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5099   -1.2775    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892   -2.6316    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -3.6570    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -4.9425    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -5.2343    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -4.2235    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -2.9333    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.3793    0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    3.1886    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.6189   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.0612   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.4361    0.8634 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1272    0.1551    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -0.0199    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.0938    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.5946   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    3.0096    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.7376   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.4176   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.6982   -1.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2803   -1.0320   -1.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -1.1660   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.4881   -2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -1.0040    0.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6649   -2.4107    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -3.2123    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -2.4312    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -0.1199    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    1.2336    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5099   -0.4312    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.2907   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -2.8213   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.7534   -3.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    4.0868   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    5.2206   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    4.8951   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.3513   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.4635   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    2.3060   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    4.7941   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    4.9681   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    3.8859   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.1710    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    1.5778    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212   -0.0238   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5404   -1.5876    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713   -0.1578    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -0.8700   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.3296    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.7255    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -3.3997   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -5.7261   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -6.2170    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679   -4.4142    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6112   -2.1456    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    3.8954    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    3.7998    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    2.5678    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    2.3269    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -0.7131    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.2333    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.1253    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    0.4605    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.5636    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.1575    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.0586    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    3.1519    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    3.1482   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    3.7068    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.3345   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -0.6725   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.5901    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -2.9214    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -2.6953   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -4.1143   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -3.6835    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -1.4431    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -2.6024    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -3.2502    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.7718    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.7798    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263    1.4360   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474    0.3402    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -1.4200    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782   -0.3253    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.2350   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -3.1798   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -2.8935   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -3.2928   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.4711   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.5757   -3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.0656   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
 22 17  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  1
 38 86  1  0
 39 87  1  1
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
 48107  1  0
 15 63  1  6
 16 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 11 59  1  0
M  END


  Mrv1652309022221192D          

 48 49  0  0  0  0            999 V2000
    0.2852   -5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -3.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -3.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -3.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N(C)C(=O)C(C(C)C)N(C)C(=O)C(N=C(O)C(C(C)C)N(C)C)C(C)C)C(=O)N1C(CC2=CC=CC=C2)C(OC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)

> <INCHI_KEY>
MQACVRQXFMGXAV-UHFFFAOYSA-N

> <FORMULA>
C37H59N5O6

> <MOLECULAR_WEIGHT>
669.908

> <EXACT_MASS>
669.44653464

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.05942069221732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
2.5148373896065044

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.846460597654282

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.272670779673308

> <JCHEM_PKA_STRONGEST_BASIC>
8.522235914579248

> <JCHEM_POLAR_SURFACE_AREA>
123.05999999999999

> <JCHEM_REFRACTIVITY>
189.1580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.532  -9.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.532  -8.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.801  -7.624   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.135  -8.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.801  -6.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.135  -5.314   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.135  -3.774   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.469  -6.084   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.630  -7.616   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.860  -8.950   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.136  -7.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.906  -6.602   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.438  -6.441   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.343  -7.687   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.876  -5.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.196  -3.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.660  -3.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.805  -4.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.269  -4.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.590  -2.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.445  -1.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.981  -1.969   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.532  -5.314   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.532  -3.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.866  -6.084   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.866  -7.624   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.200  -5.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.200  -3.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.533  -3.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.866  -3.004   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.533  -6.084   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.533  -7.624   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.867  -5.314   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.867  -3.774   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.201  -6.084   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.534  -5.314   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.868  -6.084   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.868  -7.624   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.202  -5.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.535  -6.084   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.869  -5.314   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.535  -7.624   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      11.202  -3.774   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      12.535  -3.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.868  -3.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.201  -7.624   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.534  -8.394   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.867  -8.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidate	Generator

Chemical Formula

C₃₇H₅₉N₅O₆

Average Mass

669.9080 Da

Monoisotopic Mass

669.44653 Da

IUPAC Name

Traditional Name

N-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N(C)C(=O)C(C(C)C)N(C)C(=O)C(N=C(O)C(C(C)C)N(C)C)C(C)C)C(=O)N1C(CC2=CC=CC=C2)C(OC)=CC1=O

InChI Identifier

InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)

InChI Key

MQACVRQXFMGXAV-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
Caldora penicillata	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Monocyclic benzene moiety
N-acyl-amine
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Dicarboximide
Vinylogous ester
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
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	4.76	ALOGPS
logP	2.51	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	123.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.16 m³·mol⁻¹	ChemAxon
Polarizability	74.06 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

162852514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid (NP0161207)

MOL for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

3D MOL for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

3D SDF for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

3D-SDF for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

PDB for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

3D PDB for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

SMILES for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

INCHI for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

Structure for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)

3D Structure for NP0161207 (n-{1-[(1-{[1-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidic acid)