NP-MRD: Showing NP-Card for n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid (NP0283073)

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Record Information

Version

2.0

Created at

2022-09-09 10:10:41 UTC

Updated at

2022-09-09 10:10:41 UTC

NP-MRD ID

NP0283073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid

Description

CHEMBL1957889 belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid is found in Begonia nantoensis. Based on a literature review very few articles have been published on CHEMBL1957889.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212102D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092212102D          

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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N[C@@H](COC(=O)[C@@H](CC1=CC=CC=C1)N=C(O)C1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m1/s1

> <INCHI_KEY>
CVULDJMCSSACEO-FQLXRVMXSA-N

> <FORMULA>
C32H30N2O4

> <MOLECULAR_WEIGHT>
506.602

> <EXACT_MASS>
506.220557454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.917855148638964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-{[(2R)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl]oxy}-3-phenylpropan-2-yl]benzenecarboximidic acid

> <JCHEM_LOGP>
7.484677029333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.65706805709554

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.95640689456052

> <JCHEM_PKA_STRONGEST_BASIC>
3.675836463202152

> <JCHEM_POLAR_SURFACE_AREA>
91.48

> <JCHEM_REFRACTIVITY>
148.14499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-{[(2R)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl]oxy}-3-phenylpropan-2-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
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                                                       
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    2   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀N₂O₄

Average Mass

506.6020 Da

Monoisotopic Mass

506.22056 Da

IUPAC Name

N-[(2R)-1-{[(2R)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl]oxy}-3-phenylpropan-2-yl]benzenecarboximidic acid

Traditional Name

N-[(2R)-1-{[(2R)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl]oxy}-3-phenylpropan-2-yl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=N[C@@H](COC(=O)[C@@H](CC1=CC=CC=C1)N=C(O)C1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m1/s1

InChI Key

CVULDJMCSSACEO-FQLXRVMXSA-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
Begonia nantoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid ester
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Amphetamine or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.48	ChemAxon
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.48 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	53.92 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

28493530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57401749

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid (NP0283073)

MOL for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

3D MOL for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

3D SDF for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

3D-SDF for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

PDB for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

3D PDB for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

SMILES for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

INCHI for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

Structure for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)

3D Structure for NP0283073 (n-[(2r)-1-[(2r)-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropoxy]-1-oxo-3-phenylpropan-2-yl]benzenecarboximidic acid)