NP-MRD: Showing NP-Card for 2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid (NP0157651)

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Record Information

Version

2.0

Created at

2022-09-02 15:05:29 UTC

Updated at

2022-09-02 15:05:29 UTC

NP-MRD ID

NP0157651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid

Description

2-(2-{[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylpentanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-(2-{[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylpentanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501112D          

 47 46  0  0  0  0            999 V2000
    4.5601   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -7.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -7.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -8.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -5.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -5.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -7.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -7.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -7.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -5.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1877   -6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160   -4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -3.7657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -8.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -5.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -4.8980    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
  3  4  1  0  0  0  0
  3  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
    6.5522   -0.1550   -3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    0.1108   -2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.0993   -2.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363   -1.6400   -3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -1.0527   -1.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0775   -0.2268   -2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    0.9274   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -0.6041   -2.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.3755   -3.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.8179   -2.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1429   -1.7059   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -2.7660   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.5883   -1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8727    0.4741    1.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9969    0.3694    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.5069    3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    1.2363    4.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.1234    5.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    1.0828    2.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8135    0.5514    3.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191    1.2617    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9829   -0.0237    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.0070   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -1.0221   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -0.0777   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -2.6591   -3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -2.8505   -4.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -3.9599   -3.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.7924   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.8898    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4426    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.4548   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.6445    1.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3142    1.0702    2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5580    0.0755    3.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    1.4865    3.4730 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1120   -0.9401   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2587   -1.9393   -4.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7943   -2.4526   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2828    0.0189   -3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6920    1.4102    5.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1615    3.0678    5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0
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  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 26 76  1  0
 26 77  1  0
 24 72  1  1
 25 73  1  0
 25 74  1  0
 25 75  1  0
 19 67  1  6
 18 64  1  0
 18 65  1  0
 18 66  1  0
 14 63  1  1
 13 62  1  0
 10 61  1  1
 31 88  1  0
 32 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  5 57  1  1
  3 53  1  1
  4 54  1  0
  4 55  1  0
  4 56  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 35 95  1  0
 35 96  1  0
 35 97  1  0
 38 98  1  1
 39 99  1  0
 39100  1  0
 39101  1  0
 41102  1  0
 41103  1  0
 41104  1  0
 44105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
M  END


  Mrv1533004261501112D          

 47 46  0  0  0  0            999 V2000
    4.5601   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -7.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -7.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -8.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -5.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -5.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -7.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -7.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -7.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -5.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1877   -6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160   -4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -3.7657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -8.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -5.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -4.8980    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
  3  4  1  0  0  0  0
  3  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C=CSC)C(C)C)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C34H62N6O6S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-47-15/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43)

> <INCHI_KEY>
SQFJGWYXJOVACU-UHFFFAOYSA-N

> <FORMULA>
C34H62N6O6S

> <MOLECULAR_WEIGHT>
682.97

> <EXACT_MASS>
682.445154914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.896301761234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-3-methylbutanamido]-N,3-dimethylbutanamido}-N,3-dimethylpentanamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.8343143649999973

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.436199685086837

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715467205990475

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6545166661347345

> <JCHEM_POLAR_SURFACE_AREA>
139.44

> <JCHEM_REFRACTIVITY>
188.1176000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-3-methylbutanamido]-N,3-dimethylbutanamido}-N,3-dimethylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.512 -14.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.292 -13.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.868 -14.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.665 -15.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.648 -13.135   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.224 -13.722   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.021 -15.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.004 -12.783   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.207 -11.257   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.580 -13.370   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.640 -12.431   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.064 -13.018   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.267 -14.544   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.284 -12.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.081 -10.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.301  -9.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.657  -9.965   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.708 -12.666   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.911 -14.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.928 -11.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.725 -10.200   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.352 -12.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.555 -13.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.979 -14.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.335 -14.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.538 -16.306   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -8.572 -11.374   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -8.369  -9.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.996 -11.961   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.199 -13.488   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.216 -11.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.013  -9.495   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -12.640 -11.609   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -12.843 -13.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.860 -10.669   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -15.284 -11.257   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.657  -9.143   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.233  -8.556   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0     -12.030  -7.029   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0     -13.250  -6.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.377 -14.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.047 -15.484   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.597 -15.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.851 -11.609   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.275 -11.022   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       3.631 -10.669   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.834  -9.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   10   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-(2-{[2-(N,3-dimethyl-2-{n-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylpentanimidate	Generator
2-(2-{[2-(N,3-dimethyl-2-{n-methyl-2-[N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylpentanimidate	Generator
2-(2-{[2-(N,3-dimethyl-2-{n-methyl-2-[N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido)-N,3-dimethylpentanimidic acid	Generator

Chemical Formula

C₃₄H₆₂N₆O₆S

Average Mass

682.9700 Da

Monoisotopic Mass

682.44515 Da

IUPAC Name

2-{2-[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-3-methylbutanamido]-N,3-dimethylbutanamido}-N,3-dimethylpentanamide

Traditional Name

2-{2-[2-(N,3-dimethyl-2-{N-methyl-2-[N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-3-methylbutanamido]-N,3-dimethylbutanamido}-N,3-dimethylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C=CSC)C(C)C)C(=O)NC

InChI Identifier

InChI=1S/C34H62N6O6S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-47-15/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43)

InChI Key

SQFJGWYXJOVACU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Vinylogous thioester
Acrylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Thioenolether
Organic 1,3-dipolar compound
Carboximidic acid derivative
Carboximidic acid
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	3.69	ALOGPS
logP	2.83	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	188.12 m³·mol⁻¹	ChemAxon
Polarizability	74.9 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73240740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid (NP0157651)

MOL for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

3D MOL for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

3D SDF for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

3D-SDF for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

PDB for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

3D PDB for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

SMILES for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

INCHI for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

Structure for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)

3D Structure for NP0157651 (2-(2-{[2-(n,3-dimethyl-2-{n-methyl-2-[n-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido}pentanamido)-1-hydroxy-3-methylbutylidene]amino}-n,3-dimethylbutanamido)-n,3-dimethylpentanimidic acid)