NP-MRD: Showing NP-Card for 3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate (NP0218518)

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Record Information

Version

2.0

Created at

2022-09-05 19:12:38 UTC

Updated at

2022-09-05 19:12:38 UTC

NP-MRD ID

NP0218518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

Description

3-Methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3-Methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519122D          

 37 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004231519122D          

 37 39  0  0  0  0            999 V2000
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   -1.0845    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    3.8890    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
  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(NC(C)(C)C=C)C(=O)N1CCCC1C1=NC(=C(C)O1)C1=NC(C(=O)OCC=C(C)C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N4O5/c1-10-28(8,9)31-21(17(4)5)26(33)32-14-11-12-20(32)24-29-22(18(6)36-24)25-30-23(19(7)37-25)27(34)35-15-13-16(2)3/h10,13,17,20-21,31H,1,11-12,14-15H2,2-9H3

> <INCHI_KEY>
PFXJYHPNSWNJBP-UHFFFAOYSA-N

> <FORMULA>
C28H40N4O5

> <MOLECULAR_WEIGHT>
512.651

> <EXACT_MASS>
512.299870404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.450529831117315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.46966802766667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.81948503723809

> <JCHEM_POLAR_SURFACE_AREA>
110.7

> <JCHEM_REFRACTIVITY>
152.54800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.711   0.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.045  -0.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.378   0.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.045  -2.012   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.378  -2.782   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.378  -4.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.918  -4.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.838  -4.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.378  -5.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.712  -6.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.711  -2.782   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.377  -2.012   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.711  -4.322   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.957  -5.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.481  -6.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.941  -6.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.465  -5.227   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.000  -4.751   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.754  -5.656   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.509  -4.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.956  -5.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.984  -3.286   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.524  -3.286   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.079  -2.040   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.461  -2.040   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.937  -0.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.401  -0.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.691   0.329   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.555  -0.576   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.691   1.869   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.643   2.639   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.024   2.639   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.024   4.179   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.358   4.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.358   6.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.692   7.259   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.024   7.259   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-Methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylic acid	Generator

Chemical Formula

C₂₈H₄₀N₄O₅

Average Mass

512.6510 Da

Monoisotopic Mass

512.29987 Da

IUPAC Name

3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

Traditional Name

3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(C)(C)C=C)C(=O)N1CCCC1C1=NC(=C(C)O1)C1=NC(C(=O)OCC=C(C)C)=C(C)O1

InChI Identifier

InChI=1S/C28H40N4O5/c1-10-28(8,9)31-21(17(4)5)26(33)32-14-11-12-20(32)24-29-22(18(6)36-24)25-30-23(19(7)37-25)27(34)35-15-13-16(2)3/h10,13,17,20-21,31H,1,11-12,14-15H2,2-9H3

InChI Key

PFXJYHPNSWNJBP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid amide
2,4,5-trisubstituted 1,3-oxazole
N-acylpyrrolidine
Azole
Oxazole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary amine
Oxacycle
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.93	ALOGPS
logP	4.47	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.55 m³·mol⁻¹	ChemAxon
Polarizability	58.45 Å³	ChemAxon
Number of Rings	3	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

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

496385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate (NP0218518)

MOL for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

3D MOL for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

3D SDF for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

3D-SDF for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

PDB for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

3D PDB for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

SMILES for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

INCHI for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

Structure for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)

3D Structure for NP0218518 (3-methylbut-2-en-1-yl 5-methyl-2-[5-methyl-2-(1-{3-methyl-2-[(2-methylbut-3-en-2-yl)amino]butanoyl}pyrrolidin-2-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate)