NP-MRD: Showing NP-Card for 2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid (NP0200686)

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Record Information

Version

2.0

Created at

2022-09-04 19:34:40 UTC

Updated at

2022-09-04 19:34:40 UTC

NP-MRD ID

NP0200686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid

Description

2-{[(1-{6-Carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid is found in Nocardiopsis lucentensis. Based on a literature review very few articles have been published on 2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221342D          

 37 37  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309042221342D          

 37 37  0  0  0  0            999 V2000
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   -3.1622   -0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -2.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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  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
 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
 17  8  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
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 24 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1CN(C(C1C)C(O)=NC(CC(C)C)C(O)=O)C(=O)C(CCCCNC(N)=N)N=C(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H46N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,15-17,19-20,22H,8-14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)

> <INCHI_KEY>
CFMSJNQJYUHRGU-UHFFFAOYSA-N

> <FORMULA>
C26H46N6O5

> <MOLECULAR_WEIGHT>
522.691

> <EXACT_MASS>
522.352968605

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.990334662683956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid

> <JCHEM_LOGP>
1.3071595660403692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.610889746332678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.577520164741989

> <JCHEM_PKA_STRONGEST_BASIC>
11.933478650430601

> <JCHEM_POLAR_SURFACE_AREA>
184.68999999999997

> <JCHEM_REFRACTIVITY>
153.06250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.709   6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.614   5.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.987   3.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.481   3.350   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.320   1.819   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.986   1.049   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.986  -0.491   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.319   1.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.015   1.819   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.348   1.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.682   1.819   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.016   1.049   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.349   1.819   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.683   1.049   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.349   3.359   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -2.653   3.359   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.319   4.129   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.015   3.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.319   5.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.653   6.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.986   5.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.653   7.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.727   1.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.047  -0.314   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.903  -1.344   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -8.512  -0.790   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -8.832  -2.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.688  -3.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.008  -4.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.863  -5.863   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.472  -5.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.297  -2.772   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.441  -1.742   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.617  -4.278   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.757   2.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.289   2.176   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
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                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25   36                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   24    3   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Value	Source
2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoate	Generator

Chemical Formula

C₂₆H₄₆N₆O₅

Average Mass

522.6910 Da

Monoisotopic Mass

522.35297 Da

IUPAC Name

2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid

Traditional Name

2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC=C1CN(C(C1C)C(O)=NC(CC(C)C)C(O)=O)C(=O)C(CCCCNC(N)=N)N=C(O)CC(C)C

InChI Identifier

InChI=1S/C26H46N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,15-17,19-20,22H,8-14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)

InChI Key

CFMSJNQJYUHRGU-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
Nocardiopsis lucentensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Organoheterocyclic compound
Carboximidamide
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Imine
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.31	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	11.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.69 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	153.06 m³·mol⁻¹	ChemAxon
Polarizability	57.99 Å³	ChemAxon
Number of Rings	1	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

74070908

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-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid (NP0200686)

MOL for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

3D MOL for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

3D SDF for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

3D-SDF for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

PDB for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

3D PDB for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

SMILES for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

INCHI for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

Structure for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)

3D Structure for NP0200686 (2-{[(1-{6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl}-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid)