NP-MRD: Showing NP-Card for 4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0329014)

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Record Information

Version

2.0

Created at

2022-09-12 12:59:27 UTC

Updated at

2022-09-12 12:59:27 UTC

NP-MRD ID

NP0329014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid

Description

4-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid is found in Litoria rubella. 4-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511182D          

 45 46  0  0  0  0            999 V2000
    3.6284   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -6.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -8.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -6.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -7.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7767   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055   -8.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -9.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064   -9.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1199   -6.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0352   -4.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784   -3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216   -7.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649   -5.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377   -5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2386   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8106   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2683   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674   -6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225   -7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8954   -6.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1242   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971   -7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -8.6301    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    8.7409    2.7562   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    3.1089   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    1.8881   -0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5812    0.8472    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    2.3417    0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9474    3.0358    1.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.2152    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    1.1675    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.2839   -0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -0.8438   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1317   -1.1701    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.5860    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0746   -1.8711   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8310   -3.6589   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -3.8520   -2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7885   -3.3271   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -3.1359   -4.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.3702   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -1.7481    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.5429   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.1147    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7870    1.2130    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.8167    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.3831    3.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.9531    4.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    2.9706    4.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    3.4171    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    2.8398    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6680   -0.4713   -1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    0.1434    0.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907    0.0571   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2718    1.3020   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2142   -0.1164    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7209    3.4617   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6671    3.2129    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    0.4067    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951   -0.7788   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    1.0544   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.0791   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 42 87  1  0
 45 88  1  0
M  END


  Mrv1533004241511182D          

 45 46  0  0  0  0            999 V2000
    3.6284   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -6.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -8.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -6.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -7.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7767   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055   -8.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -9.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064   -9.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1199   -6.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0352   -4.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784   -3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216   -7.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0649   -5.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377   -5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2386   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8106   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2683   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674   -6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225   -7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8954   -6.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1242   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971   -7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -8.6301    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329014

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N5O8/c1-4-19(2)27(33)31(43)35-23(15-16-26(38)39)28(40)36-25(18-22-13-9-6-10-14-22)30(42)37-24(17-21-11-7-5-8-12-21)29(41)34-20(3)32(44)45/h5-14,19-20,23-25,27H,4,15-18,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,39)(H,44,45)

> <INCHI_KEY>
XGYSJSNZTDADNM-UHFFFAOYSA-N

> <FORMULA>
C32H43N5O8

> <MOLECULAR_WEIGHT>
625.723

> <EXACT_MASS>
625.311163365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.24282106642283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-3-methylpentanamido)-4-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.0122820687074456

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.033417096231227

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371405450208527

> <JCHEM_PKA_STRONGEST_BASIC>
8.20561354464526

> <JCHEM_POLAR_SURFACE_AREA>
217.01999999999998

> <JCHEM_REFRACTIVITY>
163.31190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-methylpentanamido)-4-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic 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       6.773 -15.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.841 -14.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.763 -16.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.404 -13.520   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.976 -12.041   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.898 -13.890   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.326 -15.370   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.966 -12.781   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.461 -13.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.888 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.383 -15.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.810 -16.479   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.743 -17.589   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.305 -16.849   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.529 -12.041   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.102 -10.561   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      17.024 -12.411   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.092 -11.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.665  -9.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.732  -8.712   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.305  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.373  -6.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.868  -6.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.295  -7.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.227  -9.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.587 -11.671   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.014 -13.150   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      20.654 -10.561   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      22.149 -10.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.217  -9.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.712 -10.191   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.780  -9.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.275  -9.451   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.702 -10.931   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.634 -12.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.139 -11.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.576 -12.411   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.509 -13.520   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      24.071 -12.781   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      24.498 -14.260   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.431 -15.370   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.993 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.061 -13.520   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.421 -16.110   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
4-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}butanoate	Generator

Chemical Formula

C₃₂H₄₃N₅O₈

Average Mass

625.7230 Da

Monoisotopic Mass

625.31116 Da

IUPAC Name

4-(2-amino-3-methylpentanamido)-4-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic acid

Traditional Name

4-(2-amino-3-methylpentanamido)-4-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H43N5O8/c1-4-19(2)27(33)31(43)35-23(15-16-26(38)39)28(40)36-25(18-22-13-9-6-10-14-22)30(42)37-24(17-21-11-7-5-8-12-21)29(41)34-20(3)32(44)45/h5-14,19-20,23-25,27H,4,15-18,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,39)(H,44,45)

InChI Key

XGYSJSNZTDADNM-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
Litoria rubella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	-0.84	ALOGPS
logP	-1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.02 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	163.31 m³·mol⁻¹	ChemAxon
Polarizability	65.24 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

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0329014)

MOL for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D MOL for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D SDF for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D-SDF for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

PDB for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D PDB for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

SMILES for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

INCHI for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

Structure for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D Structure for NP0329014 (4-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-4-{[1-({1-[(1-carboxyethyl)-c-hydroxycarbonimidoyl]-2-phenylethyl}-c-hydroxycarbonimidoyl)-2-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid)