NP-MRD: Showing NP-Card for 2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid (NP0197919)

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Record Information

Version

2.0

Created at

2022-09-04 16:16:39 UTC

Updated at

2022-09-04 16:16:39 UTC

NP-MRD ID

NP0197919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid

Description

2-({1,3-Dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-N-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid is found in Pseudomonas fluorescens. 2-({1,3-Dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-N-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514472D          

 35 34  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171514472D          

 35 34  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5210    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)C(O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H49N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(32)24(33)29-25(34)22(18(2)3)28-26(35)23(19(4)30)27-20(5)31/h18-19,22-24,30,33H,6-17H2,1-5H3,(H,27,31)(H,28,35)(H,29,34)

> <INCHI_KEY>
JAVUAZAUZQMQEQ-UHFFFAOYSA-N

> <FORMULA>
C26H49N3O6

> <MOLECULAR_WEIGHT>
499.693

> <EXACT_MASS>
499.36213631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.420556581550215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-hydroxy-N-{1-[(1-hydroxy-2-oxopentadecyl)carbamoyl]-2-methylpropyl}butanamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.48717032833333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.583194325349153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.390223018543617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8376494637764136

> <JCHEM_POLAR_SURFACE_AREA>
144.82999999999998

> <JCHEM_REFRACTIVITY>
134.98749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-hydroxy-N-{1-[(1-hydroxy-2-oxopentadecyl)carbamoyl]-2-methylpropyl}butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      37.770  15.647   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      39.104  11.797   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      40.438  14.107   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      44.439  13.337   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      45.773  15.647   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      48.440  14.107   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.106  11.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.440  11.027   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      45.773  11.027   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      43.105  15.647   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.439  16.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.772  16.417   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-N-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidate	Generator

Chemical Formula

C₂₆H₄₉N₃O₆

Average Mass

499.6930 Da

Monoisotopic Mass

499.36214 Da

IUPAC Name

2-acetamido-3-hydroxy-N-{1-[(1-hydroxy-2-oxopentadecyl)carbamoyl]-2-methylpropyl}butanamide

Traditional Name

2-acetamido-3-hydroxy-N-{1-[(1-hydroxy-2-oxopentadecyl)carbamoyl]-2-methylpropyl}butanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)C(O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)C

InChI Identifier

InChI=1S/C26H49N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(32)24(33)29-25(34)22(18(2)3)28-26(35)23(19(4)30)27-20(5)31/h18-19,22-24,30,33H,6-17H2,1-5H3,(H,27,31)(H,28,35)(H,29,34)

InChI Key

JAVUAZAUZQMQEQ-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
Pseudomonas fluorescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Alpha-hydroxy ketone
Acetamide
Secondary carboxylic acid amide
Ketone
Carboxamide group
Secondary alcohol
Alkanolamine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.6	ALOGPS
logP	3.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.83 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

85148573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid (NP0197919)

MOL for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

3D MOL for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

3D SDF for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

3D-SDF for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

PDB for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

3D PDB for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

SMILES for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

INCHI for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

Structure for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)

3D Structure for NP0197919 (2-({1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene}amino)-n-(1-hydroxy-2-oxopentadecyl)-3-methylbutanimidic acid)