NP-MRD: Showing NP-Card for (1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine (NP0305786)

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Record Information

Version

2.0

Created at

2022-09-10 21:52:52 UTC

Updated at

2022-09-10 21:52:52 UTC

NP-MRD ID

NP0305786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine

Description

{1-[(Hex-1-en-1-yl)[(1-hydroxyethylidene)amino]amino]-3-hydroxy-1-oxopropan-2-yl}(hexyl-oxo-λ⁵-azanylidene)amine belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on {1-[(hex-1-en-1-yl)[(1-hydroxyethylidene)amino]amino]-3-hydroxy-1-oxopropan-2-yl}(hexyl-oxo-λ⁵-azanylidene)amine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102223522D          

 25 24  0  0  0  0            999 V2000
    1.0461    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END


  Mrv1652309102223522D          

 25 24  0  0  0  0            999 V2000
    1.0461    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
NP0305786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[N+]([O-])=NC(CO)C(=O)N(C=CCCCC)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O4/c1-4-6-8-10-12-20(18-15(3)23)17(24)16(14-22)19-21(25)13-11-9-7-5-2/h10,12,16,22H,4-9,11,13-14H2,1-3H3,(H,18,23)

> <INCHI_KEY>
CRCUMKBKBUHXCF-UHFFFAOYSA-N

> <FORMULA>
C17H32N4O4

> <MOLECULAR_WEIGHT>
356.467

> <EXACT_MASS>
356.242355526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63013808279648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(hex-1-en-1-yl)[(1-hydroxyethylidene)amino]amino]-3-hydroxy-1-oxopropan-2-yl}(hexyl-oxo-$l^{5}-azanylidene)amine

> <JCHEM_LOGP>
0.8497839058615883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.384850682750378

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.753090973194918

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6062017461055981

> <JCHEM_POLAR_SURFACE_AREA>
111.56

> <JCHEM_REFRACTIVITY>
97.01019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-$l^{5}-azanylidene)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953  14.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619  14.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.619  12.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   9.597   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.619   8.057   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.715   7.287   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.048   9.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.382   7.287   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.286   8.057   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.619   3.437   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.286   4.977   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.288   3.437   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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₂N₄O₄

Average Mass

356.4670 Da

Monoisotopic Mass

356.24236 Da

IUPAC Name

{1-[(hex-1-en-1-yl)[(1-hydroxyethylidene)amino]amino]-3-hydroxy-1-oxopropan-2-yl}(hexyl-oxo-$l^{5}-azanylidene)amine

Traditional Name

(1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-$l^{5}-azanylidene)amine

CAS Registry Number

Not Available

SMILES

CCCCCC[N+]([O-])=NC(CO)C(=O)N(C=CCCCC)N=C(C)O

InChI Identifier

InChI=1S/C17H32N4O4/c1-4-6-8-10-12-20(18-15(3)23)17(24)16(14-22)19-21(25)13-11-9-7-5-2/h10,12,16,22H,4-9,11,13-14H2,1-3H3,(H,18,23)

InChI Key

CRCUMKBKBUHXCF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Serine or derivatives
Tertiary amine
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic nitrogen 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	0.85	ChemAxon
pKa (Strongest Acidic)	5.75	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.01 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78118800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine (NP0305786)

MOL for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

3D MOL for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

3D SDF for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

3D-SDF for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

PDB for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

3D PDB for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

SMILES for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

INCHI for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

Structure for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)

3D Structure for NP0305786 ((1-{hex-1-en-1-yl[(1-hydroxyethylidene)amino]amino}-3-hydroxy-1-oxopropan-2-yl)(hexyl-oxo-λ⁵-azanylidene)amine)