NP-MRD: Showing NP-Card for 3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid (NP0202714)

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Record Information

Version

2.0

Created at

2022-09-04 21:59:12 UTC

Updated at

2022-09-04 21:59:12 UTC

NP-MRD ID

NP0202714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10101211182D          

 42 46  0  0  0  0            999 V2000
    9.6621    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    6.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    5.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    5.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    5.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    2.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2517    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3346    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2831    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    3.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    2.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    3.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
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 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
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 25 17  1  0  0  0  0
 13 26  1  4  0  0  0
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 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 16 32  1  4  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
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 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 10101211182D          

 42 46  0  0  0  0            999 V2000
    9.6621    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3346    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    3.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    3.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    2.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    3.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 13 26  1  4  0  0  0
 26 19  1  0  0  0  0
 14 27  1  4  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 15 30  1  4  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 16 32  1  4  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC(O)=O)C2=NC1=CC1=C(C=C)C(C)=C(N1)C=C1NC(=CC3=NC(=C2)C(CCC(O)=O)=C3C)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
ZCFFYALKHPIRKJ-UJJXFSCMSA-N

> <FORMULA>
C34H34N4O4

> <MOLECULAR_WEIGHT>
562.6582

> <EXACT_MASS>
562.258005596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.13629163813556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.84957914632004

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182594

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554633

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
163.8112

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   21                                                       
CONECT    8    2   22                                                       
CONECT    9   11   23                                                       
CONECT   10   12   24                                                       
CONECT   11    9   33                                                       
CONECT   12   10   34                                                       
CONECT   13   25   26                                                       
CONECT   14   27   29                                                       
CONECT   15   28   30                                                       
CONECT   16   31   32                                                       
CONECT   17    3   21   25                                                  
CONECT   18    4   22   27                                                  
CONECT   19    5   23   26                                                  
CONECT   20    6   24   28                                                  
CONECT   21    7   17   29                                                  
CONECT   22    8   18   30                                                  
CONECT   23    9   19   31                                                  
CONECT   24   10   20   32                                                  
CONECT   25   13   17   35                                                  
CONECT   26   13   19   37                                                  
CONECT   27   14   18   36                                                  
CONECT   28   15   20   38                                                  
CONECT   29   14   21   35                                                  
CONECT   30   15   22   36                                                  
CONECT   31   16   23   37                                                  
CONECT   32   16   24   38                                                  
CONECT   33   11   39   40                                                  
CONECT   34   12   41   42                                                  
CONECT   35   25   29                                                       
CONECT   36   27   30                                                       
CONECT   37   26   31                                                       
CONECT   38   28   32                                                       
CONECT   39   33                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-[20-(2-Carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoate	Generator

Chemical Formula

C₃₄H₃₄N₄O₄

Average Mass

562.6582 Da

Monoisotopic Mass

562.25801 Da

IUPAC Name

3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)C2=NC1=CC1=C(C=C)C(C)=C(N1)C=C1NC(=CC3=NC(=C2)C(CCC(O)=O)=C3C)C(C)=C1C=C

InChI Identifier

InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

ZCFFYALKHPIRKJ-UJJXFSCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Turdus merula	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.4	ALOGPS
logP	6.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.81 m³·mol⁻¹	ChemAxon
Polarizability	66.14 Å³	ChemAxon
Number of Rings	5	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

FDB031137

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Protoporphyrin IX

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid (NP0202714)

MOL for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

3D MOL for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

3D SDF for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

3D-SDF for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

PDB for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

3D PDB for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

SMILES for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

INCHI for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

Structure for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)

3D Structure for NP0202714 (3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid)