NP-MRD: Showing NP-Card for 2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid (NP0194576)

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Record Information

Version

2.0

Created at

2022-09-04 12:15:28 UTC

Updated at

2022-09-04 12:15:28 UTC

NP-MRD ID

NP0194576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid

Description

SCHEMBL15411968 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. Based on a literature review very few articles have been published on SCHEMBL15411968.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214152D          

 29 29  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -3.2361    3.5632   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    2.0746   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.3369    0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7987    1.5981    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.1530   -0.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6392   -0.5274    0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.6085   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -2.6449   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.8388    0.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0116   -0.7512    0.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2181    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.9792    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.8136   -0.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9469    1.9956   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1757   -1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4740   -1.3244   -0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    0.3830   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.7610   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.0287   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    2.4084   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.5019   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    0.2263   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.1604   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -3.0951    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.4860    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.9060    2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.3411   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.8155   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    0.0093   -1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.9697   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.8605    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    4.0605   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    1.8485   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    1.6545   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.6612    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    1.9718    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.6257    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    2.3573    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.6933    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -3.2235   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.2138   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.4846    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    1.1544    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.7726   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.4947   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.9888   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.9629   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    1.2255   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.4284   -3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.8051   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.4255   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    1.7711    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -0.5064   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.1737   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -3.9003    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -4.3343    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -3.8079    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.6752    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -3.1915    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.8606    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -3.6415    3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.6219   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  1  0
 24 26  1  0
  5 27  1  0
 27 29  1  0
 27 28  2  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  6
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  1
  8 40  1  0
  9 41  1  6
 12 42  1  0
 13 43  1  1
 14 44  1  0
 15 45  1  6
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 29 62  1  0
M  END


  Mrv1652309042214152D          

 29 29  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C(N=C(O)C(O)C(N)CC1=CC=CC=C1)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5/c1-5-13(4)17(21(28)29)24-19(26)16(12(2)3)23-20(27)18(25)15(22)11-14-9-7-6-8-10-14/h6-10,12-13,15-18,25H,5,11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)

> <INCHI_KEY>
PBLYJNWLOXWSSP-UHFFFAOYSA-N

> <FORMULA>
C21H33N3O5

> <MOLECULAR_WEIGHT>
407.511

> <EXACT_MASS>
407.242021175

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.359732433400566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid

> <JCHEM_LOGP>
0.5777602710887902

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8600172267912636

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.248004338032933

> <JCHEM_PKA_STRONGEST_BASIC>
9.53747857868981

> <JCHEM_POLAR_SURFACE_AREA>
148.73

> <JCHEM_REFRACTIVITY>
109.30920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-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       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    5   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃N₃O₅

Average Mass

407.5110 Da

Monoisotopic Mass

407.24202 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(N=C(O)C(O)C(N)CC1=CC=CC=C1)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C21H33N3O5/c1-5-13(4)17(21(28)29)24-19(26)16(12(2)3)23-20(27)18(25)15(22)11-14-9-7-6-8-10-14/h6-10,12-13,15-18,25H,5,11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)

InChI Key

PBLYJNWLOXWSSP-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

Not Available

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Fatty acyl
N-acyl-amine
Monosaccharide
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Primary amine
Carbonyl group
Alcohol
Organonitrogen compound
Organic oxide
Organooxygen compound
Amine
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
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

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

60163070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid (NP0194576)

MOL for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

3D MOL for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

3D SDF for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

3D-SDF for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

PDB for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

3D PDB for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

SMILES for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

INCHI for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

Structure for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)

3D Structure for NP0194576 (2-({2-[(3-amino-1,2-dihydroxy-4-phenylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylpentanoic acid)