NP-MRD: Showing NP-Card for (2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid (NP0213575)

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Record Information

Version

2.0

Created at

2022-09-05 12:36:06 UTC

Updated at

2022-09-05 12:36:06 UTC

NP-MRD ID

NP0213575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid

Description

SCHEMBL7057543 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid is found in Dolabella auricularia. Based on a literature review very few articles have been published on SCHEMBL7057543.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214362D          

 53 54  0  0  1  0            999 V2000
    4.6811  -10.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6009   -9.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -8.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1410   -7.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -6.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -6.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -6.3201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0608   -6.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -7.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -5.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -5.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -5.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3815   -9.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1917   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8919   -8.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665   -9.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0421  -10.9766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2821  -11.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5622  -10.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1180  -11.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8781  -11.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360  -11.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4339  -12.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2960  -11.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9540  -12.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7140  -11.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719  -12.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2699  -13.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8519  -12.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115  -10.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516  -10.6856    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 25 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

123124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052214362D          

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  1  2  1  0  0  0  0
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 46 51  1  0  0  0  0
 25 52  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0213575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N=C(O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OC[C@@H](O)CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
SRDQCTAIKDYCFB-CCEKAITJSA-N

> <FORMULA>
C41H70N4O8

> <MOLECULAR_WEIGHT>
747.031

> <EXACT_MASS>
746.51936523

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
83.77065956791836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(dimethylamino)-N-[(1S,2S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[(2S)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid

> <JCHEM_LOGP>
3.092815432771036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.354619467898335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3189279479075027

> <JCHEM_PKA_STRONGEST_BASIC>
8.544473450935135

> <JCHEM_POLAR_SURFACE_AREA>
141.44

> <JCHEM_REFRACTIVITY>
207.10479999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(dimethylamino)-N-[(1S,2S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[(2S)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.738 -19.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.242 -18.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.234 -17.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.722 -17.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.738 -15.581   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.730 -14.417   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.234 -12.962   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.746 -12.671   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.226 -11.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.714 -12.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.209 -13.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.705 -10.924   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.730 -10.342   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.722  -9.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.242 -10.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.250 -15.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.754 -13.835   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      11.258 -16.454   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.754 -17.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.771 -16.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.275 -14.708   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.787 -14.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.267 -13.544   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.771 -12.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.779 -17.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.291 -17.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.299 -18.200   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.795 -19.655   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      17.812 -17.909   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.465 -16.515   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.993 -16.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.284 -18.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.936 -18.962   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.745 -20.490   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.327 -21.089   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.136 -22.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.973 -21.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.783 -22.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.392 -20.820   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.583 -19.292   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.620 -21.749   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.039 -21.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.267 -22.079   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.077 -23.607   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.686 -21.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.914 -22.409   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.333 -21.810   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.561 -22.739   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.370 -24.267   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.952 -24.866   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.724 -23.937   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.275 -18.782   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.283 -19.946   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   25   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀N₄O₈

Average Mass

747.0310 Da

Monoisotopic Mass

746.51937 Da

IUPAC Name

(2S)-2-(dimethylamino)-N-[(1S,2S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[(2S)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N=C(O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OC[C@@H](O)CC1=CC=CC=C1)OC

InChI Identifier

InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

InChI Key

SRDQCTAIKDYCFB-CCEKAITJSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Fatty acid ester
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
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	3.09	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.44 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	207.1 m³·mol⁻¹	ChemAxon
Polarizability	83.77 Å³	ChemAxon
Number of Rings	2	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

8072526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9896863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid (NP0213575)

MOL for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

3D MOL for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

3D SDF for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

3D-SDF for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

PDB for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

3D PDB for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

SMILES for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

INCHI for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

Structure for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)

3D Structure for NP0213575 ((2s)-2-(dimethylamino)-n-[(1s,2s)-1-{[(3r,4s,5s)-1-[(2s)-2-[(1r,2r)-3-[(2s)-2-hydroxy-3-phenylpropoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylbutyl]-3-methylbutanimidic acid)