NP-MRD: Showing NP-Card for 1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid (NP0220467)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 21:46:59 UTC

Updated at

2022-09-05 21:46:59 UTC

NP-MRD ID

NP0220467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid

Description

1-{2-[2-({2-[(3-Amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-N,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 1-{2-[2-({2-[(3-Amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-N,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517322D          

 55 57  0  0  0  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045  -11.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9088  -11.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2437  -11.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0283  -11.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1998  -12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414  -10.7680    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
   -1.3436    5.3604    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    4.0748   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    4.4111   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    3.0207    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.6447   -0.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7106    0.9756   -0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -0.0315    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.5008    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -0.6146   -0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5831   -0.8237   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.6517   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -1.0834   -3.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.8192   -4.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.1415   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -3.8652   -5.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -3.7480   -3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.9898   -2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.6622    0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.6506    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.7365    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.6069    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -2.3343    1.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8341   -3.3692    2.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -1.0119    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904   -0.7026    2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -0.6948    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.3418    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2657    1.0251    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    1.4379    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946    0.4976    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2774    1.1039    2.5811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    0.5593    4.4158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.1177   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -0.2153   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    1.5530   -1.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    2.9695   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    0.9183   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8108   -0.2927   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.5633   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779   -2.3254   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -3.5490   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -4.0846   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -5.3306   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -3.3326   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -2.0982   -2.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143    0.9662   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759    0.8115   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    1.1221    0.9404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    1.2433    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    0.0480    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    0.3513    3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    1.1593    1.8651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0114    2.5419    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    2.7152    3.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    3.6131    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    5.1244    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    5.7674   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    6.1118   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    3.9414   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    3.4746   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    4.9664   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    5.0496   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    3.0058    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    3.4454    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.1194    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    1.3453   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.2372   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.1046   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.2205   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -0.0457   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -1.3265   -4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -4.3279   -5.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -4.8030   -3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -3.4881   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -2.3836    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -3.6678    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -2.5442    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -2.4476    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -3.4076    3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -4.3195    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.1726    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.1235    3.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446   -1.3674    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    0.3409    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693   -1.7717    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0559    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -0.2974    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049   -1.1559    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    1.7886    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462    1.0927    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0984    1.5225    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997    2.4354    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -0.5155    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    3.6124   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    3.0951   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    3.2853   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    1.7435   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -0.5057   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844   -0.1426   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -1.9051   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -4.1414    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -5.4247   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.7430   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.5716   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4973    1.1260    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5301    2.1878    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2980   -0.8540    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327   -0.0607    3.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561   -0.5746    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.9978    3.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.6340    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    4.5088    2.2984 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 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 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  1  0
 30 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 37 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 55  1  0
 53 54  2  0
 17 11  1  0
 45 39  1  0
 52 48  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  1
  6 66  1  0
  9 67  1  1
 10 68  1  0
 10 69  1  0
 12 70  1  0
 13 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  6
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  6
 38 98  1  0
 38 99  1  0
 40100  1  0
 41101  1  0
 43102  1  0
 44103  1  0
 45104  1  0
 49105  1  0
 49106  1  0
 50107  1  0
 50108  1  0
 51109  1  0
 51110  1  0
 52111  1  6
 55112  1  0
M  END


  Mrv1533004231517322D          

 55 57  0  0  0  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045  -11.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9088  -11.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2437  -11.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0283  -11.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1998  -12.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414  -10.7680    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)CC(N)CCCCCCC(Cl)Cl)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)

> <INCHI_KEY>
OTFWURFIRFWLHX-UHFFFAOYSA-N

> <FORMULA>
C40H57Cl2N5O8

> <MOLECULAR_WEIGHT>
806.82

> <EXACT_MASS>
805.3584192

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.69553270855269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{2-[2-(3-amino-10,10-dichlorodecanamido)-3-(4-hydroxyphenyl)propanamido]-N,4-dimethylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.6553416603755586

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.45824251162131

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4551017130868362

> <JCHEM_PKA_STRONGEST_BASIC>
8.975916005136769

> <JCHEM_POLAR_SURFACE_AREA>
202.6

> <JCHEM_REFRACTIVITY>
211.4436

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{2-[2-(3-amino-10,10-dichlorodecanamido)-3-(4-hydroxyphenyl)propanamido]-N,4-dimethylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.007 -23.870   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.768 -21.854   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.675 -28.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      24.006 -23.100   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -25.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.005 -25.410   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       9.336 -23.870   0.000  0.00  0.00          Cl+0
HETATM   32 Cl   UNK     0      10.669 -21.560   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      32.008 -23.100   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      38.677 -28.490   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      34.676 -21.560   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      33.430 -20.655   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.906 -19.190   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.446 -19.190   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.922 -20.655   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.386 -21.131   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      37.706 -22.637   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      38.531 -20.100   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   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-N,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₄₀H₅₇Cl₂N₅O₈

Average Mass

806.8200 Da

Monoisotopic Mass

805.35842 Da

IUPAC Name

1-(2-{2-[2-(3-amino-10,10-dichlorodecanamido)-3-(4-hydroxyphenyl)propanamido]-N,4-dimethylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(2-{2-[2-(3-amino-10,10-dichlorodecanamido)-3-(4-hydroxyphenyl)propanamido]-N,4-dimethylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)CC(N)CCCCCCC(Cl)Cl)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)

InChI Key

OTFWURFIRFWLHX-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organochloride
Primary aliphatic amine
Organic oxygen compound
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Organic oxide
Alkyl chloride
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.63	ALOGPS
logP	2.66	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.6 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	211.44 m³·mol⁻¹	ChemAxon
Polarizability	85.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85220876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid (NP0220467)

MOL for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

3D MOL for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

3D SDF for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

3D-SDF for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

PDB for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

3D PDB for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

SMILES for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

INCHI for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

Structure for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)

3D Structure for NP0220467 (1-{2-[2-({2-[(3-amino-10,10-dichloro-1-hydroxydecylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid)