NP-MRD: Showing NP-Card for 2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid (NP0282394)

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Record Information

Version

2.0

Created at

2022-09-09 09:12:08 UTC

Updated at

2022-09-09 09:12:09 UTC

NP-MRD ID

NP0282394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid

Description

2-({1-Hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid is found in Streptomyces halstedii. Based on a literature review very few articles have been published on 2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211122D          

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M  END

     RDKit          3D

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  Mrv1652309092211122D          

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 10 16  1  0  0  0  0
  8 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  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282394

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O5/c1-18(2)14-25(34)30-24(16-21-10-12-23(33)13-11-21)27(35)31-26(19(3)4)28(36)29-22(17-32)15-20-8-6-5-7-9-20/h5-13,17-19,22,24,26,33H,14-16H2,1-4H3,(H,29,36)(H,30,34)(H,31,35)

> <INCHI_KEY>
MWFNFXJJXCNWSP-UHFFFAOYSA-N

> <FORMULA>
C28H37N3O5

> <MOLECULAR_WEIGHT>
495.62

> <EXACT_MASS>
495.273321303

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20789300942164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid

> <JCHEM_LOGP>
5.549314482295058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.2807487583329165

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6353913244779372

> <JCHEM_PKA_STRONGEST_BASIC>
2.1301188822743504

> <JCHEM_POLAR_SURFACE_AREA>
135.07000000000002

> <JCHEM_REFRACTIVITY>
139.16660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic 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  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.670  -0.770   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      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidate	Generator

Chemical Formula

C₂₈H₃₇N₃O₅

Average Mass

495.6200 Da

Monoisotopic Mass

495.27332 Da

IUPAC Name

2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid

Traditional Name

2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(C(C)C)C(O)=NC(CC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C28H37N3O5/c1-18(2)14-25(34)30-24(16-21-10-12-23(33)13-11-21)27(35)31-26(19(3)4)28(36)29-22(17-32)15-20-8-6-5-7-9-20/h5-13,17-19,22,24,26,33H,14-16H2,1-4H3,(H,29,36)(H,30,34)(H,31,35)

InChI Key

MWFNFXJJXCNWSP-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

Species Name	Source	Reference
Streptomyces halstedii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aldehyde
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	5.55	ChemAxon
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.17 m³·mol⁻¹	ChemAxon
Polarizability	54.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

85046547

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-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid (NP0282394)

MOL for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

3D MOL for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

3D SDF for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

3D-SDF for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

PDB for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

3D PDB for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

SMILES for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

INCHI for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

Structure for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)

3D Structure for NP0282394 (2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methyl-n-(1-oxo-3-phenylpropan-2-yl)butanimidic acid)