NP-MRD: Showing NP-Card for 2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid (NP0192157)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 09:18:09 UTC

Updated at

2022-09-04 09:18:09 UTC

NP-MRD ID

NP0192157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid

Description

2-[({3-Benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-[({3-Benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507362D          

 67 71  0  0  0  0            999 V2000
    3.0785  -10.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012  -10.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -9.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -8.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -9.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -9.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -8.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -6.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -3.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -4.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -4.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -5.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -6.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -7.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -7.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -8.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -7.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347   -9.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -8.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -8.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -7.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -8.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -7.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -7.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -7.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -6.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -6.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -6.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 15 17  1  0  0  0  0
 17 18  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 40  1  0  0  0  0
 33 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
  9 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 59 64  1  0  0  0  0
 57 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
    1.0908   -5.2201   -2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -4.1160   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -4.1469   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -2.7985   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.6099   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7574   -1.3030   -0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.7476   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -1.5177    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.7011    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2029    1.1626    0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.5482    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -0.7085    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    1.2659    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971    0.8714    0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7373    1.4838   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509    1.0906   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    1.9312   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543    1.6481   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8938    0.4724   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771   -0.3794   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6258   -0.0804   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    1.2006    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    1.8291    2.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098    0.8353    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.6290   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.7955    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.2500    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    3.3030    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.0629    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.8868   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    1.2593   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.3416   -0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5411    3.5574   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    4.0646   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    4.9295   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115    5.3863    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    4.9565   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1828    4.0939   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    3.6559   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.2497   -0.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.1044    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -0.9701   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.1734    1.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5480   -0.3448    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169    0.3120    2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3564    1.4920    2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4717    1.7106    1.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094    0.7534    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6815    0.4949   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838   -0.6260   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9759   -0.8999   -2.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558   -1.5135   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -2.6663   -1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781   -1.2667    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6517   -0.1434    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -0.3584    2.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.1402    3.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.9862    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.7969    2.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -1.8872    0.7721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5743   -3.1504    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -4.0317   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -5.3328   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -3.4384   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.3578    0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.8385    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -1.4655    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -6.1443   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -4.9351   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -5.5038   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -4.4534   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -3.5611   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -5.2237   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -3.7594   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -2.5446   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -2.8974   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.7607   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.5830   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    0.7354    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    2.2462    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    2.3591    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551   -0.2424    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232    1.2056   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    2.6123   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.8702    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1953    2.2963    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9319    0.2270   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451   -1.2900   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -0.7662   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5380    1.3545    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.2817   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    2.6715   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    1.5100   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    1.2485    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    3.4852    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.9211   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    3.3718    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    4.1987    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.2016    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    2.7037    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.3440   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    3.3225   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    5.2885    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118    6.0664    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603    5.2873   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730    3.7461   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522    2.9946   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    1.2998   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.3035    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.4236    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -0.1994    3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    2.0626    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    2.5311    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4811    1.1969   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8007   -3.3042   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.9807    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -0.9784    4.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.8031    4.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.0516    4.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.4204   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.6964    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -3.0040    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -4.3748   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -5.8625   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -5.0683    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -5.9983    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -4.2053   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -2.4721   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -3.4228   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   -3.2793    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 43 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 60 65  1  0
 65 66  1  0
 66 67  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 24  1  0
 22 23  2  0
 66  5  1  0
 21 16  1  0
 39 34  1  0
 55 45  1  0
 55 48  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  6
  6 78  1  0
  9 79  1  1
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 32100  1  1
 33101  1  0
 33102  1  0
 35103  1  0
 36104  1  0
 37105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 43109  1  6
 44110  1  0
 44111  1  0
 46112  1  0
 47113  1  0
 49114  1  0
 53115  1  0
 54116  1  0
 57117  1  0
 57118  1  0
 57119  1  0
 60120  1  6
 61121  1  0
 61122  1  0
 62123  1  0
 63124  1  0
 63125  1  0
 63126  1  0
 64127  1  0
 64128  1  0
 64129  1  0
 65130  1  0
 10 80  1  0
 13 81  1  0
 14 82  1  6
 15 83  1  0
 15 84  1  0
 17 85  1  0
 18 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 24 90  1  0
M  END


  Mrv1533004241507362D          

 67 71  0  0  0  0            999 V2000
    3.0785  -10.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012  -10.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -9.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -8.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -9.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -9.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -8.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -6.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -3.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -4.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -4.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -5.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -6.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -7.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -7.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -8.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -7.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347   -9.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -8.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -8.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -7.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -8.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -7.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -7.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -7.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -6.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -6.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -6.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 15 17  1  0  0  0  0
 17 18  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 40  1  0  0  0  0
 33 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
  9 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 59 64  1  0  0  0  0
 57 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CNC3=CC(Cl)=C(O)C=C23)N(C)C(=O)C(CC(C)C)NC1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H63ClN8O9/c1-28(2)20-37-45(62)55-39(21-29(3)4)47(64)58(5)41(24-32-27-52-36-26-34(50)42(59)25-33(32)36)46(63)54-38(22-30-14-8-6-9-15-30)43(60)51-19-13-12-18-35(44(61)53-37)56-49(67)57-40(48(65)66)23-31-16-10-7-11-17-31/h6-11,14-17,25-29,35,37-41,52,59H,12-13,18-24H2,1-5H3,(H,51,60)(H,53,61)(H,54,63)(H,55,62)(H,65,66)(H2,56,57,67)

> <INCHI_KEY>
OCMXOQFOMBDMCH-UHFFFAOYSA-N

> <FORMULA>
C49H63ClN8O9

> <MOLECULAR_WEIGHT>
943.54

> <EXACT_MASS>
942.4406533

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
98.27192635304547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.041345839666665

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.530194533681092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8173511375227434

> <JCHEM_PKA_STRONGEST_BASIC>
-6.758728624339221

> <JCHEM_POLAR_SURFACE_AREA>
251.15999999999997

> <JCHEM_REFRACTIVITY>
251.36800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.746 -18.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.282 -18.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.149 -20.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.951 -17.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.085 -16.180   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.180 -17.426   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.715 -16.950   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.469 -17.855   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.715 -15.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.643 -14.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.119 -12.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.088 -11.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.564 -10.036   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.534  -8.892   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.010  -7.427   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.979  -6.283   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.516  -7.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.992  -5.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.961  -4.498   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.455  -4.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.425  -3.674   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.900  -2.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.407  -1.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.437  -3.033   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.546  -8.251   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.053  -7.931   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.529  -6.467   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.083  -9.076   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.590  -8.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.065  -7.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.160  -6.045   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.065  -4.799   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.530  -5.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.864  -4.505   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.197  -5.275   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      15.531  -4.505   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      14.197  -6.815   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.531  -7.585   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.864  -7.585   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.530  -6.815   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.607 -10.540   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.101 -10.861   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.638 -11.685   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.144 -11.365   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.162 -13.149   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.668 -12.829   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.699 -13.974   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.205 -13.653   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.223 -15.438   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       9.192 -14.294   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.716 -15.758   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.772 -16.880   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       3.266 -15.931   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       2.090 -14.936   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.364 -13.420   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       0.641 -15.456   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -0.535 -14.461   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.984 -14.982   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.159 -13.987   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.609 -14.507   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.784 -13.513   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.510 -11.997   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.061 -11.477   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.886 -12.471   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.261 -12.946   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.189 -12.425   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.436 -11.951   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   30   33                                                  
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
CONECT   53    9   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   57   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-phenylpropanoate	Generator

Chemical Formula

C₄₉H₆₃ClN₈O₉

Average Mass

943.5400 Da

Monoisotopic Mass

942.44065 Da

IUPAC Name

2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-phenylpropanoic acid

Traditional Name

2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CNC3=CC(Cl)=C(O)C=C23)N(C)C(=O)C(CC(C)C)NC1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C49H63ClN8O9/c1-28(2)20-37-45(62)55-39(21-29(3)4)47(64)58(5)41(24-32-27-52-36-26-34(50)42(59)25-33(32)36)46(63)54-38(22-30-14-8-6-9-15-30)43(60)51-19-13-12-18-35(44(61)53-37)56-49(67)57-40(48(65)66)23-31-16-10-7-11-17-31/h6-11,14-17,25-29,35,37-41,52,59H,12-13,18-24H2,1-5H3,(H,51,60)(H,53,61)(H,54,63)(H,55,62)(H,65,66)(H2,56,57,67)

InChI Key

OCMXOQFOMBDMCH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
Macrolactam
3-phenylpropanoic-acid
Hydroxyindole
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Lactam
Urea
Carbonic acid derivative
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organochloride
Organopnictogen compound
Organohalogen compound
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	3.78	ALOGPS
logP	5.04	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	251.37 m³·mol⁻¹	ChemAxon
Polarizability	98.27 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid (NP0192157)

MOL for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D MOL for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D SDF for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D-SDF for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

PDB for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D PDB for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

SMILES for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

INCHI for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

Structure for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D Structure for NP0192157 (2-[({3-benzyl-6-[(6-chloro-5-hydroxy-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)