NP-MRD: Showing NP-Card for 2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid (NP0214822)

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Record Information

Version

2.0

Created at

2022-09-05 14:13:59 UTC

Updated at

2022-09-05 14:13:59 UTC

NP-MRD ID

NP0214822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid

Description

FR-225658 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on FR-225658.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216142D          

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M  END

     RDKit          3D

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  4 54  1  0
  2  1  1  0
M  END


  Mrv1652309052216142D          

 51 54  0  0  0  0            999 V2000
    8.7650   -4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -6.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -7.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -6.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -5.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -1.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    3.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -4.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 16 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCN(C1C(O)=NC(=C(C)C)C(O)=O)C(=O)C(N=C(O)C1=CC=C(O)C(=C1)C1=C2C=CC=CC2=NC=C1C(C)=C)C(Cl)C(O)CNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C36H42ClN7O7/c1-17(2)23-15-40-24-9-7-6-8-21(24)27(23)22-14-20(10-11-25(22)45)32(47)43-30(28(37)26(46)16-41-36(38)39)34(49)44-13-12-19(5)31(44)33(48)42-29(18(3)4)35(50)51/h6-11,14-15,19,26,28,30-31,45-46H,1,12-13,16H2,2-5H3,(H,42,48)(H,43,47)(H,50,51)(H4,38,39,41)

> <INCHI_KEY>
ANYWIYLMLRVZRB-UHFFFAOYSA-N

> <FORMULA>
C36H42ClN7O7

> <MOLECULAR_WEIGHT>
720.22

> <EXACT_MASS>
719.2834244

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.94228126536262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid

> <JCHEM_LOGP>
1.8937341198573572

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.416620861271077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2900990895252207

> <JCHEM_PKA_STRONGEST_BASIC>
11.29808521990036

> <JCHEM_POLAR_SURFACE_AREA>
238.03999999999996

> <JCHEM_REFRACTIVITY>
202.68350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.361  -8.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.849  -8.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.345  -6.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.841  -9.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.345 -11.059   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.337 -12.223   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.825 -11.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.816 -13.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.304 -12.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.800 -11.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.808 -10.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.320 -10.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.329  -9.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.825  -7.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.833  -6.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.329  -5.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -4.074   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.849  -4.365   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      12.833  -2.619   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.841  -1.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.345   1.164   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      11.825   0.291   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.700  -0.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.352  -0.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.643   1.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.591   2.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.171   1.686   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.915   3.034   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.455   3.064   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      11.120   4.352   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.864   5.701   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.068   7.019   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.528   6.990   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.812   8.368   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.403   5.730   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.199   4.412   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.148   7.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.353  -1.746   0.000  0.00  0.00           C+0
HETATM   40 Cl   UNK     0      15.857  -3.201   0.000  0.00  0.00          Cl+0
HETATM   41  C   UNK     0      16.361  -0.582   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.857   0.873   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.874  -0.873   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      18.882   0.291   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      20.394   0.000   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      20.898  -1.455   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      21.402   1.164   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      10.816  -4.948   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.808  -6.112   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.312  -7.567   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.304  -8.731   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   20   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   16   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   14   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂ClN₇O₇

Average Mass

720.2200 Da

Monoisotopic Mass

719.28342 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCN(C1C(O)=NC(=C(C)C)C(O)=O)C(=O)C(N=C(O)C1=CC=C(O)C(=C1)C1=C2C=CC=CC2=NC=C1C(C)=C)C(Cl)C(O)CNC(N)=N

InChI Identifier

InChI=1S/C36H42ClN7O7/c1-17(2)23-15-40-24-9-7-6-8-21(24)27(23)22-14-20(10-11-25(22)45)32(47)43-30(28(37)26(46)16-41-36(38)39)34(49)44-13-12-19(5)31(44)33(48)42-29(18(3)4)35(50)51/h6-11,14-15,19,26,28,30-31,45-46H,1,12-13,16H2,2-5H3,(H,42,48)(H,43,47)(H,50,51)(H4,38,39,41)

InChI Key

ANYWIYLMLRVZRB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylquinoline
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Proline or derivatives
Alpha-amino acid amide
4-phenylpyridine
Alpha-amino acid or derivatives
Quinoline
Benzamide
Benzoic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Benzoyl
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Guanidine
Halohydrin
Carboxamide group
Chlorohydrin
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organochloride
Imine
Organic oxygen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.89	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	11.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	238.04 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.68 m³·mol⁻¹	ChemAxon
Polarizability	73.94 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

78444052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135466919

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-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid (NP0214822)

MOL for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

3D MOL for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

3D SDF for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

3D-SDF for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

PDB for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

3D PDB for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

SMILES for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

INCHI for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

Structure for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)

3D Structure for NP0214822 (2-({[1-(5-carbamimidamido-3-chloro-4-hydroxy-2-{[hydroxy({4-hydroxy-3-[3-(prop-1-en-2-yl)quinolin-4-yl]phenyl})methylidene]amino}pentanoyl)-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbut-2-enoic acid)