NP-MRD: Showing NP-Card for 3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid (NP0292974)

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Record Information

Version

2.0

Created at

2022-09-10 00:45:23 UTC

Updated at

2022-09-10 00:45:23 UTC

NP-MRD ID

NP0292974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid

Description

38752-31-7, Also known as pepstanone 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. Based on a literature review very few articles have been published on 38752-31-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202452D          

 45 44  0  0  1  0            999 V2000
   -5.0183    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    3.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3911    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    2.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 40 42  1  0  0  0  0
 26 43  1  0  0  0  0
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 43 45  1  0  0  0  0
M  END

     RDKit          3D

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 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 18 67  1  1
 19 68  1  0
 17 65  1  0
 17 66  1  0
 16 64  1  0
 12 60  1  1
 13 61  1  0
 13 62  1  0
 13 63  1  0
 11 59  1  0
  4 49  1  1
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309102202452D          

 45 44  0  0  1  0            999 V2000
   -5.0183    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    3.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    2.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    3.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    2.1339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    2.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    4.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4408    4.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    6.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    6.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    7.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    7.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    7.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  4  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  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  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N[C@@H](C(C)C)C(O)=NC(=O)[C@@H](N=C(O)CC(C)C)C(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC(C)C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H61N5O7/c1-17(2)13-24(23(12)39)36-31(43)22(11)34-28(42)16-26(40)25(14-18(3)4)35-29(20(7)8)32(44)38-33(45)30(21(9)10)37-27(41)15-19(5)6/h17-22,24-26,29-30,35,40H,13-16H2,1-12H3,(H,34,42)(H,36,43)(H,37,41)(H,38,44,45)/t22?,24?,25?,26?,29-,30-/m0/s1

> <INCHI_KEY>
NUHDIOGRBNJHLE-XVSMXDSJSA-N

> <FORMULA>
C33H61N5O7

> <MOLECULAR_WEIGHT>
639.879

> <EXACT_MASS>
639.457099324

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05125555498896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-{[(1S)-1-{[(2S)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-N-{1-[(5-methyl-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]ethyl}heptanimidic acid

> <JCHEM_LOGP>
3.153233039835479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.3340014906173145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044346135818899

> <JCHEM_PKA_STRONGEST_BASIC>
8.51062984348093

> <JCHEM_POLAR_SURFACE_AREA>
196.76000000000002

> <JCHEM_REFRACTIVITY>
174.27030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-{[(1S)-1-{[(2S)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-N-{1-[(5-methyl-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]ethyl}heptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.367   2.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.633   3.543   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.026   2.885   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.507   5.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.773   5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.165   5.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.431   6.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.292   3.762   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -9.115   5.736   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.849   4.859   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.975   3.324   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.456   5.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.330   7.052   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.190   4.640   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.798   5.298   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.672   6.833   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.532   4.421   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.140   5.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.013   6.614   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.126   4.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.266   1.791   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.140   0.256   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.658   2.449   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.519   4.860   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.785   3.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.177   4.641   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.443   3.764   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.303   6.176   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.696   6.834   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.962   5.957   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.822   8.369   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.556   9.246   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.682  10.781   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.075  11.438   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.416  11.657   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.543  13.192   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.277  14.069   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.935  13.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.215   9.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.341  10.562   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.481   8.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.585   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.124   2.702   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.780   1.140   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   26   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
Pepstanone a	MeSH
Pepstanone C	MeSH
Pepstanone b	MeSH

Chemical Formula

C₃₃H₆₁N₅O₇

Average Mass

639.8790 Da

Monoisotopic Mass

639.45710 Da

IUPAC Name

3-hydroxy-4-{[(1S)-1-{[(2S)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-N-{1-[(5-methyl-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]ethyl}heptanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(N[C@@H](C(C)C)C(O)=NC(=O)[C@@H](N=C(O)CC(C)C)C(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC(C)C)C(C)=O

InChI Identifier

InChI=1S/C33H61N5O7/c1-17(2)13-24(23(12)39)36-31(43)22(11)34-28(42)16-26(40)25(14-18(3)4)35-29(20(7)8)32(44)38-33(45)30(21(9)10)37-27(41)15-19(5)6/h17-22,24-26,29-30,35,40H,13-16H2,1-12H3,(H,34,42)(H,36,43)(H,37,41)(H,38,44,45)/t22?,24?,25?,26?,29-,30-/m0/s1

InChI Key

NUHDIOGRBNJHLE-XVSMXDSJSA-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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.15	ChemAxon
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	174.27 m³·mol⁻¹	ChemAxon
Polarizability	72.05 Å³	ChemAxon
Number of Rings	0	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

C00018847

Chemspider ID

57525014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56842369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid (NP0292974)

MOL for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

3D MOL for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

3D SDF for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

3D-SDF for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

PDB for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

3D PDB for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

SMILES for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

INCHI for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

Structure for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)

3D Structure for NP0292974 (3-hydroxy-4-{[(1s)-1-{[(2s)-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanoyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]amino}-6-methyl-n-{1-[(5-methyl-2-oxohexan-3-yl)-c-hydroxycarbonimidoyl]ethyl}heptanimidic acid)