NP-MRD: Showing NP-Card for 3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid (NP0183139)

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Record Information

Version

2.0

Created at

2022-09-03 21:59:43 UTC

Updated at

2022-09-03 21:59:44 UTC

NP-MRD ID

NP0183139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid

Description

3-{20-Ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]Tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241518232D          

 35 39  0  0  0  0            999 V2000
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 35  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241518232D          

 35 39  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0183139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)/C2=C/C3=N/C(=C\C4=CC(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N4O2/c1-6-21-17(4)25-12-20-9-15(2)23(30-20)11-19-10-16(3)24(31-19)13-26-18(5)22(7-8-29(34)35)28(33-26)14-27(21)32-25/h9-14,31-32H,6-8H2,1-5H3,(H,34,35)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

> <INCHI_KEY>
RUXYHJDBFODHCV-LMKUSPAJSA-N

> <FORMULA>
C29H30N4O2

> <MOLECULAR_WEIGHT>
466.585

> <EXACT_MASS>
466.236876222

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68226897675629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{20-ethyl-5,9,14,19-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(22),17,19-undecaen-4-yl}propanoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
6.588775080481963

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.84524265642888

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.00058361218381

> <JCHEM_PKA_STRONGEST_BASIC>
5.069471378729441

> <JCHEM_POLAR_SURFACE_AREA>
94.66000000000001

> <JCHEM_REFRACTIVITY>
138.17219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{20-ethyl-5,9,14,19-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(22),17,19-undecaen-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.316  -1.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.292   1.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.814   1.910   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.778   0.708   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.373   3.345   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24    6                                                       
CONECT   26   22   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   20   33                                                  
CONECT   33   32                                                            
CONECT   34   18   14                                                       
CONECT   35   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoate	Generator
3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoate	Generator

Chemical Formula

C₂₉H₃₀N₄O₂

Average Mass

466.5850 Da

Monoisotopic Mass

466.23688 Da

IUPAC Name

3-{20-ethyl-5,9,14,19-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(22),17,19-undecaen-4-yl}propanoic acid

Traditional Name

3-{20-ethyl-5,9,14,19-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(22),17,19-undecaen-4-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C)/C2=C/C3=N/C(=C\C4=CC(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3

InChI Identifier

InChI=1S/C29H30N4O2/c1-6-21-17(4)25-12-20-9-15(2)23(30-20)11-19-10-16(3)24(31-19)13-26-18(5)22(7-8-29(34)35)28(33-26)14-27(21)32-25/h9-14,31-32H,6-8H2,1-5H3,(H,34,35)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

InChI Key

RUXYHJDBFODHCV-LMKUSPAJSA-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

This compound belongs to the class of organic compounds known as porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Substituents

Porphyrin
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.88	ALOGPS
logP	6.59	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.17 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid (NP0183139)

MOL for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

3D MOL for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

3D SDF for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

3D-SDF for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

PDB for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

3D PDB for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

SMILES for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

INCHI for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

Structure for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)

3D Structure for NP0183139 (3-{20-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}propanoic acid)