NP-MRD: Showing NP-Card for (2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid (NP0194945)

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Record Information

Version

2.0

Created at

2022-09-04 12:42:50 UTC

Updated at

2022-09-04 12:42:50 UTC

NP-MRD ID

NP0194945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid

Description

(E)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (E)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214422D          

 37 36  0  0  1  0            999 V2000
    6.3202   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9408   -0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3371   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095   -1.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966   -2.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003   -0.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    0.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7795    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -3.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -3.3739    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
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    2.8113    1.5206   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4361   -1.9086   -2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.2941   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -3.3341   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -4.0671   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -1.6082   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4143    6.4057   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7495   -4.7518    3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -5.3205    2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9045    3.7198    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    3.1552    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    2.2705    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.5821    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7468   -0.2879    2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -1.0930    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.9806    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -0.7418    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.3920    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    2.5091    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -1.6985    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.0311   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 76  1  0
M  END


  Mrv1652309042214422D          

 37 36  0  0  1  0            999 V2000
    6.3202   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9408   -0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3371   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3279   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1021   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5813   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -3.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -3.3739    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194945

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H39N9O6/c1-13(2)11-16(29-14(12-32)5-3-9-27-21(23)24)20(37)31-19(36)15(6-4-10-28-22(25)26)30-17(33)7-8-18(34)35/h7-8,12-16,29H,3-6,9-11H2,1-2H3,(H,30,33)(H,34,35)(H4,23,24,27)(H4,25,26,28)(H,31,36,37)/b8-7+/t14-,15-,16-/m0/s1

> <INCHI_KEY>
UURDEIRBZBVABH-MMNKQPACSA-N

> <FORMULA>
C22H39N9O6

> <MOLECULAR_WEIGHT>
525.611

> <EXACT_MASS>
525.302330012

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.40398887770338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{[(1S)-4-carbamimidamido-1-{[(2S)-2-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}prop-2-enoic acid

> <JCHEM_LOGP>
-4.397043712938867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.039644143915588

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5903844288686915

> <JCHEM_PKA_STRONGEST_BASIC>
12.308884917006859

> <JCHEM_POLAR_SURFACE_AREA>
272.45

> <JCHEM_REFRACTIVITY>
156.94240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{[(1S)-4-carbamimidamido-1-{[(2S)-2-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}prop-2-enoic 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      11.798  -4.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.350  -3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.980  -5.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.610  -1.172   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.089  -0.745   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.199  -1.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.829  -3.308   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.939  -4.376   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.679  -1.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.788  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.268  -2.027   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.378  -3.094   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      18.857  -2.667   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      19.967  -3.735   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      19.227  -1.172   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.500  -0.105   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.870   1.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       7.021  -0.532   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.911   0.536   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.281   2.031   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.431   0.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.322   1.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.842   0.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.732   1.817   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.747   1.390   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.857   2.458   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.487   3.953   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -3.336   2.031   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.061  -1.386   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.171  -2.454   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.651  -2.027   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.801  -3.949   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.322  -4.376   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.952  -5.871   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.061  -6.939   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.472  -6.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Value	Source
(e)-4-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoate	Generator

Chemical Formula

C₂₂H₃₉N₉O₆

Average Mass

525.6110 Da

Monoisotopic Mass

525.30233 Da

IUPAC Name

(2E)-3-{[(1S)-4-carbamimidamido-1-{[(2S)-2-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}prop-2-enoic acid

Traditional Name

(2E)-3-{[(1S)-4-carbamimidamido-1-{[(2S)-2-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N[C@@H](CCCNC(N)=N)C=O)C(=O)N=C(O)[C@H](CCCNC(N)=N)N=C(O)\C=C\C(O)=O

InChI Identifier

InChI=1S/C22H39N9O6/c1-13(2)11-16(29-14(12-32)5-3-9-27-21(23)24)20(37)31-19(36)15(6-4-10-28-22(25)26)30-17(33)7-8-18(34)35/h7-8,12-16,29H,3-6,9-11H2,1-2H3,(H,30,33)(H,34,35)(H4,23,24,27)(H4,25,26,28)(H,31,36,37)/b8-7+/t14-,15-,16-/m0/s1

InChI Key

UURDEIRBZBVABH-MMNKQPACSA-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 leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Branched fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Unsaturated fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Carboxamide group
Amino acid
Guanidine
Secondary carboxylic acid amide
Carboxylic acid
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Secondary amine
Aldehyde
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
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	-4.4	ChemAxon
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	12.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	272.45 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	156.94 m³·mol⁻¹	ChemAxon
Polarizability	55.4 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

Not Available

Chemspider ID

4943848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid (NP0194945)

MOL for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

3D MOL for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

3D SDF for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

3D-SDF for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

PDB for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

3D PDB for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

SMILES for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

INCHI for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

Structure for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)

3D Structure for NP0194945 ((2e)-3-{[(1s)-4-carbamimidamido-1-{[(2s)-2-{[(2s)-5-carbamimidamido-1-oxopentan-2-yl]amino}-4-methylpentanoyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}prop-2-enoic acid)