NP-MRD: Showing NP-Card for (2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid (NP0150864)

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Record Information

Version

2.0

Created at

2022-09-02 07:05:20 UTC

Updated at

2022-09-02 07:05:20 UTC

NP-MRD ID

NP0150864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid

Description

(2S)-2-({[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid is found in Pseudoalteromonas haloplanktis. Based on a literature review very few articles have been published on (2S)-2-({[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209052D          

 46 47  0  0  1  0            999 V2000
    5.7248    9.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   10.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    8.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    8.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1436    8.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    8.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    7.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    8.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0550    7.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    9.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    9.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    6.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    7.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    6.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3567    5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9977    5.2219    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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  1  0  0  0
  9 11  1  0  0  0  0
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  5 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
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 32 33  1  4  0  0  0
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 35 34  1  6  0  0  0
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 44 46  1  0  0  0  0
M  END

     RDKit          3D

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 12 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  6
 22 75  1  0
 24 76  1  1
 44 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  6
 33 84  1  0
 35 85  1  6
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 40 90  1  0
 43 91  1  0
M  END


  Mrv1652309022209052D          

 46 47  0  0  1  0            999 V2000
    5.7248    9.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   10.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    8.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    8.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1436    8.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    8.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    7.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    8.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0550    7.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    9.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    9.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    6.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    7.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    6.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3567    5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    4.8788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.2657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3145    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    2.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    3.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    5.2219    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  4  0  0  0
 32 34  2  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150864

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N6O9/c1-16(2)15-20(34-28(42)24(32)17(3)4)29(43)36-13-7-10-22(36)27(41)35-25(18(5)6)30(44)37-14-8-9-21(37)26(40)33-19(31(45)46)11-12-23(38)39/h16-22,24-25H,7-15,32H2,1-6H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,45,46)/t19-,20-,21-,22-,24-,25-/m0/s1

> <INCHI_KEY>
LCNRNDRZNJKVNQ-BKWLFHPQSA-N

> <FORMULA>
C31H52N6O9

> <MOLECULAR_WEIGHT>
652.79

> <EXACT_MASS>
652.379577278

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.55963543686501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.19202996205259115

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6227246813266603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.139974133802761

> <JCHEM_PKA_STRONGEST_BASIC>
9.37947139704573

> <JCHEM_POLAR_SURFACE_AREA>
239.00999999999993

> <JCHEM_REFRACTIVITY>
166.38280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.686  18.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.093  17.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.339  18.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.254  16.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.008  15.381   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.601  16.007   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.355  15.102   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.516  13.570   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.949  15.728   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.703  14.823   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.788  17.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.381  17.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.034  18.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.169  13.849   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.923  12.944   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      12.576  13.223   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.910  13.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.054  12.962   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.428  11.555   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.896  11.716   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.866  10.572   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.359  10.892   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      12.342   9.107   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.311   7.963   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.787   6.498   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.757   5.354   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      13.293   6.178   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.438   7.208   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.772   6.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.451   4.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.920   4.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.150   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.610   3.437   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      13.920   2.104   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.150   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.610   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.840  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.530  -1.897   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.530   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.920  -0.564   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.150  -1.897   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.460  -0.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.805   8.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.774   7.138   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.329   9.748   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   24   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioate	Generator

Chemical Formula

C₃₁H₅₂N₆O₉

Average Mass

652.7900 Da

Monoisotopic Mass

652.37958 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C31H52N6O9/c1-16(2)15-20(34-28(42)24(32)17(3)4)29(43)36-13-7-10-22(36)27(41)35-25(18(5)6)30(44)37-14-8-9-21(37)26(40)33-19(31(45)46)11-12-23(38)39/h16-22,24-25H,7-15,32H2,1-6H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,45,46)/t19-,20-,21-,22-,24-,25-/m0/s1

InChI Key

LCNRNDRZNJKVNQ-BKWLFHPQSA-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
Pseudoalteromonas haloplanktis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Leucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid
Amine
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	-0.19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.01 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	166.38 m³·mol⁻¹	ChemAxon
Polarizability	69.56 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

78439582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583380

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-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid (NP0150864)

MOL for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

3D MOL for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

3D SDF for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

3D-SDF for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

PDB for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

3D PDB for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

SMILES for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

INCHI for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

Structure for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)

3D Structure for NP0150864 ((2s)-2-({[(2s)-1-[(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanedioic acid)