NP-MRD: Showing NP-Card for 2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid (NP0180898)

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Record Information

Version

2.0

Created at

2022-09-03 19:19:47 UTC

Updated at

2022-09-03 19:19:47 UTC

NP-MRD ID

NP0180898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid

Description

2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid is found in Litoria electrica and Litoria rubella.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520022D          

 41 44  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  5 39  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161520022D          

 41 44  0  0  0  0            999 V2000
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    7.8747   -5.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032   -4.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -3.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -4.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142   -3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4212   -3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7802   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -4.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831   -4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762   -4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -2.3601    0.0000 N   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40N6O4/c1-19(2)15-25(28(33)38)35-29(39)26(17-21-18-34-24-12-7-6-11-22(21)24)36-30(40)27-13-8-14-37(27)31(41)23(32)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,34H,8,13-17,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)

> <INCHI_KEY>
UPEPKNCUFJAHRM-UHFFFAOYSA-N

> <FORMULA>
C31H40N6O4

> <MOLECULAR_WEIGHT>
560.699

> <EXACT_MASS>
560.311103792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38278325415764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.942979542

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.9128009259321

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.321612776773588

> <JCHEM_PKA_STRONGEST_BASIC>
7.7015281407163805

> <JCHEM_POLAR_SURFACE_AREA>
163.41000000000003

> <JCHEM_REFRACTIVITY>
155.89889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.148  -8.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.918  -7.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.148  -5.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.458  -7.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.228  -5.739   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.768  -5.739   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.538  -4.406   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.768  -3.072   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.078  -4.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.848  -3.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.078  -1.738   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.546  -1.577   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.226  -0.071   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.560   0.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.880   2.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.345   2.681   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.489   1.651   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.169   0.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.704  -0.331   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.848  -5.739   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.078  -7.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.538  -7.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.848  -8.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.221  -9.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.366 -10.844   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.700 -10.074   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.379  -8.568   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.410  -7.423   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.934  -5.958   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.916  -7.743   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.392  -9.208   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      17.947  -6.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.453  -6.919   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.483  -5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.990  -6.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.466  -7.559   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.435  -8.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.929  -8.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.458  -4.406   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.228  -3.072   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       5.918  -4.406   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀N₆O₄

Average Mass

560.6990 Da

Monoisotopic Mass

560.31110 Da

IUPAC Name

2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamide

Traditional Name

2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C31H40N6O4/c1-19(2)15-25(28(33)38)35-29(39)26(17-21-18-34-24-12-7-6-11-22(21)24)36-30(40)27-13-8-14-37(27)31(41)23(32)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,34H,8,13-17,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)

InChI Key

UPEPKNCUFJAHRM-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
Litoria electrica	LOTUS Database	35616633
Litoria rubella	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.08	ALOGPS
logP	1.94	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	7.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.9 m³·mol⁻¹	ChemAxon
Polarizability	58.38 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid (NP0180898)

MOL for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

3D MOL for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

3D SDF for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

3D-SDF for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

PDB for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

3D PDB for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

SMILES for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

INCHI for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

Structure for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)

3D Structure for NP0180898 (2-{[2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid)