NP-MRD: Showing NP-Card for 2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid (NP0280882)

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Record Information

Version

2.0

Created at

2022-09-09 06:55:09 UTC

Updated at

2022-09-09 06:55:09 UTC

NP-MRD ID

NP0280882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid

Description

2-[2-(N,2-dimethyl-7-oxooctanamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 2-[2-(N,2-dimethyl-7-oxooctanamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503422D          

 53 53  0  0  0  0            999 V2000
   17.9703  -14.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2213  -14.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472  -14.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1464  -13.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3974  -12.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7234  -13.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7983  -14.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744  -12.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8995  -12.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505  -11.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736  -11.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003  -13.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3752  -14.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4764  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773  -13.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522  -14.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2781  -14.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7011  -14.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283  -13.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0534  -12.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542  -13.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291  -14.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822  -13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081  -13.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851  -14.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361  -13.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600  -14.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7456  -11.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694  -13.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443  -13.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2435  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1686  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9925  -12.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0674  -13.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6666  -12.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5917  -11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4155  -12.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0896  -12.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386  -12.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126  -12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2616  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3365  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6624  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135  -13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2394  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163  -14.0882    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   11.5969    1.9326   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    1.6923   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4048    1.9509    0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761    1.1645   -1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -0.2824   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -0.5894   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    0.1280   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -0.1941    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3886    0.1210    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.4217    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.2395    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.2507   -0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.6515   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9430   -1.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4715    0.7605    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    1.7359    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.2551    1.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -1.4391    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -0.1656    2.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6165   -1.1431    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.4533    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -1.6824    1.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -2.6319    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4709   -2.1493    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.2365    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -2.6841   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -3.6564   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -2.4278   -1.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4192   -3.1446    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.0848   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3409   -1.0004   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    0.1119   -1.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    0.2085   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    1.3604   -1.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7898    1.6763   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111    2.9083   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696    2.8963   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6660    4.0712   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0127    5.2519   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694    5.2778    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    4.1055    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    1.3092   -2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    0.2281   -3.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459    2.4028   -2.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -3.6031    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -4.6575    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -4.2900    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    0.0220    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -1.1351    4.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.8386    4.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    2.3908   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    3.3659   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.7823   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166    1.9510    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477    1.0848   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9162    2.8694   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    1.7168   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    1.2073   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058   -0.8153   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096   -0.6536   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -1.6954   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -0.2309    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    1.1902   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -0.2736   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -1.3137    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    1.0281    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.7084    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.2793    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -0.1460   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -1.4751   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -1.0921   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.4954   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.4116    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.7640    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -2.2957    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.8357    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -1.2925    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -3.3282   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -4.5993   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -3.8506   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -3.2160   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151   -3.0196   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.7396    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -4.2241    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -2.9374   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7494    0.8778   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.7825   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    2.2161   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    0.8607    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    1.7884    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380    1.9290   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7238    4.0908   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471    6.2048   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    6.2355    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    4.1346    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131   -0.0222   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -0.3187   -3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -3.0506    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -4.1951    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -4.9990    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -5.5202    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -5.3926    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -4.2553    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -3.9138    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 96  1  0
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 43 98  1  0
M  END


  Mrv1533004181503422D          

 53 53  0  0  0  0            999 V2000
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   10.0312  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4361  -13.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600  -14.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6624  -13.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135  -13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2394  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163  -14.0882    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC(C)=O)C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N6O7/c1-24(2)32(39(52)43(10)29(9)38(51)44(11)31(35(41)48)23-30-21-15-14-16-22-30)42-36(49)33(25(3)4)45(12)40(53)34(26(5)6)46(13)37(50)27(7)19-17-18-20-28(8)47/h14-16,21-22,24-27,29,31-34H,17-20,23H2,1-13H3,(H2,41,48)(H,42,49)

> <INCHI_KEY>
WPASHCDGVMUZKC-UHFFFAOYSA-N

> <FORMULA>
C40H66N6O7

> <MOLECULAR_WEIGHT>
743.003

> <EXACT_MASS>
742.499298489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.39619694923206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyl-7-oxooctanamide

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.531813522666664

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.815949185688982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573147627716796

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2954525797433901

> <JCHEM_POLAR_SURFACE_AREA>
170.5

> <JCHEM_REFRACTIVITY>
204.9674

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyl-7-oxooctanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      33.544 -26.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.146 -26.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.888 -27.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.007 -24.603   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      30.609 -23.957   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      29.350 -24.845   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.490 -26.379   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.952 -24.199   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.812 -22.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.414 -22.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.071 -21.778   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      26.694 -25.087   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      26.834 -26.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.296 -24.441   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.156 -22.908   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.038 -25.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.177 -26.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.919 -27.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.575 -27.509   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      22.640 -24.684   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      22.500 -23.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.381 -25.571   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.521 -27.105   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.983 -24.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.843 -23.392   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.725 -25.814   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.327 -25.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.069 -26.056   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.412 -26.298   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.014 -25.652   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.552 -27.832   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.265 -23.715   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.125 -22.181   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      34.663 -24.361   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      34.803 -25.894   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.921 -23.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.781 -21.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.319 -24.119   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      37.459 -25.652   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      38.578 -23.231   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      38.438 -21.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.976 -23.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.234 -22.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.632 -23.634   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.890 -22.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.288 -23.392   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.428 -24.926   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.170 -25.814   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.772 -25.168   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.115 -25.410   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      41.514 -26.056   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      38.857 -26.298   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-[2-(N,2-Dimethyl-7-oxooctanamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidate	Generator

Chemical Formula

C₄₀H₆₆N₆O₇

Average Mass

743.0030 Da

Monoisotopic Mass

742.49930 Da

IUPAC Name

N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyl-7-oxooctanamide

Traditional Name

N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyl-7-oxooctanamide

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC(C)=O)C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C40H66N6O7/c1-24(2)32(39(52)43(10)29(9)38(51)44(11)31(35(41)48)23-30-21-15-14-16-22-30)42-36(49)33(25(3)4)45(12)40(53)34(26(5)6)46(13)37(50)27(7)19-17-18-20-28(8)47/h14-16,21-22,24-27,29,31-34H,17-20,23H2,1-13H3,(H2,41,48)(H,42,49)

InChI Key

WPASHCDGVMUZKC-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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.45	ALOGPS
logP	3.53	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	170.5 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	204.97 m³·mol⁻¹	ChemAxon
Polarizability	82.4 Å³	ChemAxon
Number of Rings	1	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

75181941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid (NP0280882)

MOL for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

3D MOL for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

3D SDF for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

3D-SDF for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

PDB for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

3D PDB for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

SMILES for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

INCHI for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

Structure for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)

3D Structure for NP0280882 (2-[2-(n,2-dimethyl-7-oxooctanamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid)