NP-MRD: Showing NP-Card for 2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid (NP0193682)

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Record Information

Version

2.0

Created at

2022-09-04 11:12:15 UTC

Updated at

2022-09-04 11:12:16 UTC

NP-MRD ID

NP0193682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

Description

2-{[(1-{2-[2-(2-{[1,2-Dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic 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. 2-{[(1-{2-[2-(2-{[1,2-Dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121502162D          

 67 70  0  0  0  0            999 V2000
   11.9193   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4917   -5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2061   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206   -5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206   -5.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2061   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6351   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6351   -7.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3496   -5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8646   -5.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0640   -6.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7785   -5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0640   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3496   -5.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6351   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6351   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206   -3.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3496   -3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0640   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4930   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6364   -7.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0185   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7798   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7798   -7.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4943   -5.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5805   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3875   -4.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8000   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4195   -7.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8064   -7.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8902  -10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2771  -11.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4486  -11.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4925  -10.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3210  -10.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1602   -8.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7733   -7.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3318   -9.1731    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 24  1  0  0  0  0
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 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
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 61 62  1  0  0  0  0
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 58 64  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  END

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
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   -7.6426   -1.1765   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121502162D          

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M  END
> <DATABASE_ID>
NP0193682

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H70N6O11/c1-7-8-9-10-11-13-38(51-4)44(60)46(62)52-39(28-32-15-21-35(57)22-16-32)47(63)55(6)43(31(2)3)49(65)54(5)42(30-34-19-25-37(59)26-20-34)48(64)56-27-12-14-41(56)45(61)53-40(50(66)67)29-33-17-23-36(58)24-18-33/h15-26,31,38-44,51,57-60H,7-14,27-30H2,1-6H3,(H,52,62)(H,53,61)(H,66,67)

> <INCHI_KEY>
DHZQUBRGHKSKJI-UHFFFAOYSA-N

> <FORMULA>
C50H70N6O11

> <MOLECULAR_WEIGHT>
931.141

> <EXACT_MASS>
930.510257098

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.18709747487567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[2-(2-{2-[2-hydroxy-3-(methylamino)decanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.4794015145022597

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.84580272598513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3236565052768703

> <JCHEM_PKA_STRONGEST_BASIC>
9.278048368014517

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
251.52820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[2-(2-{2-[2-hydroxy-3-(methylamino)decanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      22.249 -11.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.583 -11.026   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.917 -11.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.250 -11.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.584 -11.796   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.918 -11.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.251 -11.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.585 -11.026   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      31.585  -9.486   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.251  -8.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.919 -11.796   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      32.919 -13.336   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      34.253 -11.026   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.347  -9.780   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      35.586 -11.796   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      36.920 -11.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.920  -9.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.586  -8.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.253  -9.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.919  -8.716   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.919  -7.176   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.585  -6.406   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.253  -6.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.586  -7.176   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.254 -11.796   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.254 -13.336   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      39.587 -11.026   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      39.587  -9.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.921 -11.796   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.921 -13.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.255 -14.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.587 -14.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.255 -11.026   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      42.255  -9.486   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      43.588 -11.796   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      43.588 -13.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.922 -11.026   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.446  -9.561   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.477  -8.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.001  -6.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.031  -5.808   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.537  -6.128   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      48.568  -4.984   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      48.013  -7.593   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.983  -8.737   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.256 -11.796   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      46.256 -13.336   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      47.589 -11.026   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      47.750  -9.494   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.257  -9.174   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.027 -10.508   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.996 -11.652   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.316 -13.159   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      48.172 -14.189   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      50.781 -13.635   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      51.101 -15.141   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      49.957 -16.171   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.277 -17.678   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      51.742 -18.154   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      52.062 -19.660   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      50.917 -20.690   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      51.237 -22.197   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      49.453 -20.214   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      49.132 -18.708   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      52.566 -15.617   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      53.710 -14.586   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      52.886 -17.123   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   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   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   58                                                       
CONECT   65   56   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Value	Source
2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₅₀H₇₀N₆O₁₁

Average Mass

931.1410 Da

Monoisotopic Mass

930.51026 Da

IUPAC Name

2-({1-[2-(2-{2-[2-hydroxy-3-(methylamino)decanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(NC)C(O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C50H70N6O11/c1-7-8-9-10-11-13-38(51-4)44(60)46(62)52-39(28-32-15-21-35(57)22-16-32)47(63)55(6)43(31(2)3)49(65)54(5)42(30-34-19-25-37(59)26-20-34)48(64)56-27-12-14-41(56)45(61)53-40(50(66)67)29-33-17-23-36(58)24-18-33/h15-26,31,38-44,51,57-60H,7-14,27-30H2,1-6H3,(H,52,62)(H,53,61)(H,66,67)

InChI Key

DHZQUBRGHKSKJI-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Monosaccharide
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen 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	3.46	ALOGPS
logP	2.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.38 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	251.53 m³·mol⁻¹	ChemAxon
Polarizability	99.19 Å³	ChemAxon
Number of Rings	4	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

73836973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid (NP0193682)

MOL for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0193682 (2-{[(1-{2-[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-n,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)