NP-MRD: Showing NP-Card for (2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid (NP0228045)

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Record Information

Version

2.0

Created at

2022-09-06 07:33:31 UTC

Updated at

2022-09-06 07:33:31 UTC

NP-MRD ID

NP0228045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid

Description

Microcolin A 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)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid was first documented in 2005 (PMID: 15993592). Based on a literature review a small amount of articles have been published on Microcolin A (PMID: 27749658) (PMID: 27926916).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209332D          

 53 54  0  0  1  0            999 V2000
   -0.5068  -12.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728  -12.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760  -12.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996  -11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437  -10.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028  -11.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469  -10.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824  -11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383  -12.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060  -11.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855  -11.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0090   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7833  -12.7248    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   10.0680    0.1218    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -0.9432    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9815   -1.4766   -2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4743   -0.4373   -3.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    0.7253   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    2.0004   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5791    1.3435   -1.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7606    1.1976   -1.6522 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5442    2.3536   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671    2.8281   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1626    2.6716   -2.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8247    2.7169   -3.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48112  1  1
 49113  1  0
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 35 98  1  1
 43101  1  1
 44102  1  0
 44103  1  0
 44104  1  0
 42100  1  0
 41 99  1  0
M  END


  Mrv1652309062209332D          

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    8.3801   -9.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597   -9.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8478   -7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -8.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9449   -6.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -5.8852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6670   -5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969   -5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3156  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478  -11.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510  -11.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833  -12.7248    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0228045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)OC(C)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24?,25?,26?,27-,29+,30+,31+,33+,34+/m1/s1

> <INCHI_KEY>
MSXKGFVHTYHBSG-DDNPXJPESA-N

> <FORMULA>
C39H65N5O9

> <MOLECULAR_WEIGHT>
747.975

> <EXACT_MASS>
747.478228693

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.35423139653604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(N,2,4-trimethyloctanamido)pentanimidic acid

> <JCHEM_LOGP>
3.9309336079999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.481248443737167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.667664736643767

> <JCHEM_PKA_STRONGEST_BASIC>
0.5516396027933903

> <JCHEM_POLAR_SURFACE_AREA>
177.42999999999998

> <JCHEM_REFRACTIVITY>
200.23180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(N,2,4-trimethyloctanamido)pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.946 -22.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.509 -23.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.673 -22.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.128 -22.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.293 -21.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.002 -20.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748 -22.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.912 -21.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.621 -19.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.367 -21.737   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.658 -23.249   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.531 -20.728   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.240 -19.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.986 -21.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.277 -22.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.733 -23.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.897 -22.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.024 -24.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.150 -20.224   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.859 -18.712   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      13.606 -20.728   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.770 -19.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.479 -18.208   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.024 -17.704   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      15.643 -17.200   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.098 -17.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.352 -15.688   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.516 -14.679   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.971 -15.184   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      16.225 -13.167   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.830 -12.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.021 -10.986   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.897  -9.933   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.533 -10.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.277 -12.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.805 -12.233   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.405 -13.652   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      19.735 -11.005   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      19.287  -9.532   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.832  -9.028   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.550  -8.651   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.778  -9.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.274 -11.035   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.155 -12.298   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.897 -15.184   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.606 -13.671   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.733 -16.192   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.225 -20.224   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.389 -19.216   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.516 -21.737   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.971 -22.241   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.135 -21.233   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.262 -23.753   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   45                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   27   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   22   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₅N₅O₉

Average Mass

747.9750 Da

Monoisotopic Mass

747.47823 Da

IUPAC Name

(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(N,2,4-trimethyloctanamido)pentanimidic acid

Traditional Name

(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(N,2,4-trimethyloctanamido)pentanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)OC(C)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(C)C=CC1=O

InChI Identifier

InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24?,25?,26?,27-,29+,30+,31+,33+,34+/m1/s1

InChI Key

MSXKGFVHTYHBSG-DDNPXJPESA-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
Leucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Tertiary carboxylic acid amide
Pyrrolidine
Pyrroline
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
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	3.93	ChemAxon
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	177.43 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	200.23 m³·mol⁻¹	ChemAxon
Polarizability	81.35 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

29394188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101671175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guzman EA, Harmody D, Pitts TP, Vera-Diaz B, Winder PL, Yu Y, Wright AE: Inhibition of IL-8 secretion on BxPC-3 and MIA PaCa-2 cells and induction of cytotoxicity in pancreatic cancer cells with marine natural products. Anticancer Drugs. 2017 Feb;28(2):153-160. doi: 10.1097/CAD.0000000000000443. [PubMed:27749658 ]
Ritson-Williams R, Ross C, Paul VJ: Elevated Temperature and Allelopathy Impact Coral Recruitment. PLoS One. 2016 Dec 7;11(12):e0166581. doi: 10.1371/journal.pone.0166581. eCollection 2016. [PubMed:27926916 ]
Mandal AK, Hines J, Kuramochi K, Crews CM: Developing microcolin A analogs as biological probes. Bioorg Med Chem Lett. 2005 Sep 15;15(18):4043-7. doi: 10.1016/j.bmcl.2005.06.020. [PubMed:15993592 ]
LOTUS database [Link]

Showing NP-Card for (2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid (NP0228045)

MOL for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

3D MOL for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

3D SDF for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

3D-SDF for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

PDB for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

3D PDB for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

SMILES for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

INCHI for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

Structure for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)

3D Structure for NP0228045 ((2s)-n-[(1s,2r)-2-(acetyloxy)-1-{[(2s)-1-[(2s,4s)-4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}propyl]-4-methyl-2-(n,2,4-trimethyloctanamido)pentanimidic acid)