NP-MRD: Showing NP-Card for (2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid (NP0324546)

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Record Information

Version

2.0

Created at

2022-09-12 04:41:32 UTC

Updated at

2022-09-12 04:41:32 UTC

NP-MRD ID

NP0324546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid

Description

Pupukeamide belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid is found in Philinopsis speciosa. Based on a literature review very few articles have been published on Pupukeamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122206412D          

 45 45  0  0  1  0            999 V2000
    8.3375    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5274   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7172   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -3.5209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7172   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -6.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -7.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0168   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.6241    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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 17 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
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END


  Mrv1652309122206412D          

 45 45  0  0  1  0            999 V2000
    8.3375    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5274   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7172   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -3.5209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7172   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -6.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -7.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0168   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.6241    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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 17 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
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324546

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H56N4O7/c1-13-15-27(39)37(9)29(22(5)6)31(40)35-28(21(3)4)33(42)36(8)26(20-24-16-18-25(44-11)19-17-24)32(41)38(10)30(23(7)14-2)34(43)45-12/h16-19,21-23,26,28-30H,13-15,20H2,1-12H3,(H,35,40)/t23-,26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
HRZNKCZAGKNGHT-SCSDWAJUSA-N

> <FORMULA>
C34H56N4O7

> <MOLECULAR_WEIGHT>
632.843

> <EXACT_MASS>
632.414900159

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79435335521532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(N-methylbutanamido)butanimidic acid

> <JCHEM_LOGP>
5.017918619333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.37963953785347

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650392103564433

> <JCHEM_PKA_STRONGEST_BASIC>
1.2490762013723609

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
173.71210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(N-methylbutanamido)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      15.563   7.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.555   6.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.059   5.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.051   3.905   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.539   4.196   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      14.555   2.450   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.067   2.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.547   1.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.051  -0.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.563  -0.461   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      13.043  -1.334   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.547  -2.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.539  -3.953   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.027  -3.662   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      13.043  -5.408   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.555  -5.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.035  -6.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.539  -8.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.531  -9.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.035 -10.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.027 -11.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.514 -11.520   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.506 -12.684   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.010 -14.139   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010 -10.065   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018  -8.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.522  -6.281   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.514  -7.445   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      10.018  -4.826   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.150  -3.292   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.506  -4.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.498  -5.699   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -7.154   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.986  -5.408   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.482  -3.953   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.010  -1.916   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.490  -2.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.986  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.059  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.067  -1.916   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.563  -4.535   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.035   1.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.027   0.412   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.531   3.032   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   19                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   12   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆N₄O₇

Average Mass

632.8430 Da

Monoisotopic Mass

632.41490 Da

IUPAC Name

(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(N-methylbutanamido)butanimidic acid

Traditional Name

(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(N-methylbutanamido)butanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H56N4O7/c1-13-15-27(39)37(9)29(22(5)6)31(40)35-28(21(3)4)33(42)36(8)26(20-24-16-18-25(44-11)19-17-24)32(41)38(10)30(23(7)14-2)34(43)45-12/h16-19,21-23,26,28-30H,13-15,20H2,1-12H3,(H,35,40)/t23-,26-,28-,29-,30-/m0/s1

InChI Key

HRZNKCZAGKNGHT-SCSDWAJUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Philinopsis speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Isoleucine or derivatives
Alpha-amino acid ester
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Fatty amide
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.02	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.05 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	173.71 m³·mol⁻¹	ChemAxon
Polarizability	69.79 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

10208363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid (NP0324546)

MOL for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

3D MOL for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

3D SDF for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

3D-SDF for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

PDB for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

3D PDB for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

SMILES for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

INCHI for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

Structure for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)

3D Structure for NP0324546 ((2s)-n-[(1s)-1-{[(1s)-1-{[(2s,3s)-1-methoxy-3-methyl-1-oxopentan-2-yl](methyl)carbamoyl}-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(n-methylbutanamido)butanimidic acid)