NP-MRD: Showing NP-Card for Postostatin (NP0061649)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:01 UTC

Updated at

2022-04-28 06:24:01 UTC

NP-MRD ID

NP0061649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Postostatin

Description

(2S)-2-{[(2R)-2-[(3S)-3-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-oxopentanamido]-1-hydroxy-4-methylpentylidene]amino}-3-methylbutanoic 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. Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-[(3S)-3-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-oxopentanamido]-1-hydroxy-4-methylpentylidene]amino}-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

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  1 36  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208242D          

 38 37  0  0  1  0            999 V2000
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    9.1913   -9.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361  -10.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987  -10.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1525  -10.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435  -11.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -8.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704   -8.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644  -11.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271  -11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555  -12.3705    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 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
 15 17  1  0  0  0  0
 14 18  1  1  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  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H47N5O7/c1-10-16(28-24(35)19(14(6)7)30-23(34)18(27)13(4)5)21(32)25(36)29-17(11-12(2)3)22(33)31-20(15(8)9)26(37)38/h12-20H,10-11,27H2,1-9H3,(H,28,35)(H,29,36)(H,30,34)(H,31,33)(H,37,38)/t16-,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
LRXVQHCIMZSTJH-WPVAHCMFSA-N

> <FORMULA>
C26H47N5O7

> <MOLECULAR_WEIGHT>
541.69

> <EXACT_MASS>
541.347548873

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.07533761962725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-2-oxopentanamido]-4-methylpentanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.26169171056045837

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.667086220797737

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505514072162364

> <JCHEM_PKA_STRONGEST_BASIC>
8.013418147354518

> <JCHEM_POLAR_SURFACE_AREA>
196.79

> <JCHEM_REFRACTIVITY>
140.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-2-oxopentanamido]-4-methylpentanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      15.327 -20.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.530 -19.099   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.310 -18.160   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.886 -18.747   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.683 -20.273   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.666 -17.808   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.869 -16.281   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.242 -18.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.039 -19.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.615 -20.508   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.022 -17.455   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.598 -18.042   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.395 -19.569   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.378 -17.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.581 -15.576   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.361 -14.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.005 -14.989   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.954 -17.690   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.734 -16.751   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.937 -15.224   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.107 -18.864   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.090 -16.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.334 -16.986   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.293 -14.872   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.954 -18.512   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.157 -16.986   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      18.174 -19.451   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.598 -18.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.818 -19.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.242 -19.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.615 -21.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.801 -17.338   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.581 -16.398   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      21.225 -16.751   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.547 -21.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.971 -20.978   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.344 -23.092   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    1   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2R)-2-[(3S)-3-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-2-oxopentanamido]-1-hydroxy-4-methylpentylidene]amino}-3-methylbutanoate	Generator

Chemical Formula

C₂₆H₄₇N₅O₇

Average Mass

541.6900 Da

Monoisotopic Mass

541.34755 Da

IUPAC Name

(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-2-oxopentanamido]-4-methylpentanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-2-oxopentanamido]-4-methylpentanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Identifier

InChI=1S/C26H47N5O7/c1-10-16(28-24(35)19(14(6)7)30-23(34)18(27)13(4)5)21(32)25(36)29-17(11-12(2)3)22(33)31-20(15(8)9)26(37)38/h12-20H,10-11,27H2,1-9H3,(H,28,35)(H,29,36)(H,30,34)(H,31,33)(H,37,38)/t16-,17+,18-,19-,20-/m0/s1

InChI Key

LRXVQHCIMZSTJH-WPVAHCMFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 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
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
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	-0.51	ALOGPS
logP	-0.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.79 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	140.22 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	0	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

8657853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10482446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Postostatin (NP0061649)

MOL for NP0061649 (Postostatin)

3D MOL for NP0061649 (Postostatin)

3D SDF for NP0061649 (Postostatin)

3D-SDF for NP0061649 (Postostatin)

PDB for NP0061649 (Postostatin)

3D PDB for NP0061649 (Postostatin)

SMILES for NP0061649 (Postostatin)

INCHI for NP0061649 (Postostatin)

Structure for NP0061649 (Postostatin)

3D Structure for NP0061649 (Postostatin)