NP-MRD: Showing NP-Card for Rhabdopeptide L (NP0017843)

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Record Information

Version

2.0

Created at

2021-01-06 02:29:04 UTC

Updated at

2021-07-15 17:26:35 UTC

NP-MRD ID

NP0017843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhabdopeptide L

Provided By

NPAtlas

Description

Rhabdopeptide L is found in Xenorhabdus and Xenorhabdus budapestensis. Based on a literature review very few articles have been published on (2S)-3-methyl-N-[(1S)-2-methyl-1-{[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propyl]carbamoyl}propyl]carbamoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-2-(methylamino)butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107373D          

109109  0  0  0  0            999 V2000
   -5.0320   -4.9899    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -4.3174    0.9545 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4657   -3.0459    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2392   -2.1737    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.6336    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -1.0157   -0.3943 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8453    0.1123   -1.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796    0.4218   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.4858   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.7108   -1.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0251   -1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5113    1.8897   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.9161    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.7563   -0.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.5501   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.8130    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9355    0.7743    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.3941    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.1974    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7754    2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.4409    1.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9150   -0.7745    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.7767   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.8515    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -3.0274   -0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3578   -4.0101   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7459   -3.5851   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -3.3111    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -2.9181    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082   -2.7848   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547   -3.0528   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -3.4470   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.0275    1.9871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8940    0.3500    3.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    1.3826    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1852    0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3538    4.1993   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.6355    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    3.4759   -2.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9268    4.4024   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    3.6252   -3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    1.3469   -0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5742    1.9326    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358    1.1582   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -2.4709    1.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1019   -1.1677    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7195   -3.4704    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -6.1053    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -4.8825    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -4.6631   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -4.0726    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728   -3.1921   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.7856    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -0.1443   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    2.4773   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.3762   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.4416   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    1.2451   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.6546   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.6692   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -1.6131    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -1.2185    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.2165    3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    1.2094    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.7584    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -3.6079   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -2.7784   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -4.9101   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -4.4432    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -3.4019    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1199   -2.6973    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -2.4687    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -2.9402   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -3.6729   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    2.0690    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.0138    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    1.1511    4.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -0.3924    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    2.3306    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.5377    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951    0.5555    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    3.1256    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    4.7993   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    3.7129   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    4.9154   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    4.2097    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.8991    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    4.4380    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    3.8129   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    4.6790   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    3.9194   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    5.3553   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    4.5759   -3.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    3.7085   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    2.7467   -3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    2.1539   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    3.0273    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.7740    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    1.4514    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    1.8442   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    1.3806   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227    0.1251   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -2.4137    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -1.2383   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0872   -1.0335    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -0.3113    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -4.1851    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -3.9704    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -2.8783    1.2005 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 32 27  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  6  0  0  0
  6 53  1  0  0  0  0
  7 54  1  6  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
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 37 85  1  0  0  0  0
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 38 88  1  0  0  0  0
 39 89  1  6  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  6  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  1  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   -5.0320   -4.9899    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -4.3174    0.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -3.0459    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2392   -2.1737    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.6336    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -1.0157   -0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    0.1123   -1.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796    0.4218   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.4858   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.7108   -1.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0251   -1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5113    1.8897   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.9161    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.7563   -0.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.5501   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.8130    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9355    0.7743    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.3941    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.1974    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7754    2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.4409    1.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9150   -0.7745    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.7767   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.8515    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -3.0274   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -4.0101   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -3.5851   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -3.3111    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -2.9181    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082   -2.7848   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547   -3.0528   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -3.4470   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.0275    1.9871 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107373D          

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M  END
> <DATABASE_ID>
NP0017843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N6O5/c1-21(2)27(37-11)32(43)39-28(22(3)4)33(44)40-29(23(5)6)35(46)42(13)31(25(9)10)36(47)41(12)30(24(7)8)34(45)38-20-19-26-17-15-14-16-18-26/h14-18,21-25,27-31,37H,19-20H2,1-13H3,(H,38,45)(H,39,43)(H,40,44)/t27-,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
ZPIHARAZUOKXBS-QKUYTOGTSA-N

> <FORMULA>
C36H62N6O5

> <MOLECULAR_WEIGHT>
658.929

> <EXACT_MASS>
658.47816912

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.60311750727357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido]-N,3-dimethyl-N-[(1S)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]butanamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.022489101999998

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.99916142965371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40148302960587

> <JCHEM_PKA_STRONGEST_BASIC>
8.90234832986301

> <JCHEM_POLAR_SURFACE_AREA>
139.95000000000002

> <JCHEM_REFRACTIVITY>
185.31940000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido]-N,3-dimethyl-N-[(1S)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
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   -7.1731   -2.4137    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -1.2383   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0872   -1.0335    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -0.3113    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -4.1851    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -3.9704    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -2.8783    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 33 35  1  0
 16 36  1  0
 36 37  1  0
 36 38  1  0
 11 39  1  0
 39 40  1  0
 39 41  1  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
  3 45  1  0
 45 46  1  0
 45 47  1  0
 32 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  6
  6 53  1  0
  7 54  1  6
 10 55  1  0
 11 56  1  6
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  1
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  6
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  1
 46104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.032  -4.990   0.225  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.058  -4.317   0.955  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.466  -3.046   0.324  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.239  -2.174   0.353  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.338  -2.634   1.161  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.064  -1.016  -0.394  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.845   0.112  -1.099  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.380   0.422  -1.421  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.633  -0.486  -1.834  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.861   1.711  -1.265  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.500   2.025  -1.650  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.511   1.890  -0.511  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.041   1.916   0.617  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.831   1.756  -0.851  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.224   1.550  -2.275  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.934   1.813   0.060  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.936   0.774   1.097  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.829   0.394   1.540  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.124   0.197   1.602  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.949  -0.775   2.711  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.444   0.441   1.108  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.915  -0.775   0.298  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.083  -0.777  -0.148  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.073  -1.851   0.052  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.339  -3.027  -0.671  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.358  -4.010  -0.243  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.746  -3.585  -0.131  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.313  -3.311   1.116  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.631  -2.918   1.141  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.408  -2.785  -0.008  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.855  -3.053  -1.236  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.531  -3.447  -1.256  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.461   1.028   1.987  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.894   0.350   3.218  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.683   1.383   1.106  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.127   3.185   0.682  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.354   4.199  -0.393  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.060   3.636   1.610  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.462   3.476  -2.119  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.927   4.402  -1.002  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.394   3.625  -3.313  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.629   1.347  -0.885  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.574   1.933   0.474  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.036   1.158  -1.428  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.551  -2.471   1.219  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.102  -1.168   0.756  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.720  -3.470   1.175  0.00  0.00           C+0
HETATM   48  H   UNK     0      -5.226  -6.105   0.300  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.029  -4.883   0.743  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.926  -4.663  -0.832  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.694  -4.073   1.909  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.873  -3.192  -0.670  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.848  -0.786   0.260  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.120  -0.144  -2.265  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.437   2.477  -0.871  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.113   1.376  -2.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.181   2.442  -2.856  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.313   1.245  -2.250  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.699   0.655  -2.681  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.898   1.669  -0.533  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.629  -1.613   2.683  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.919  -1.218   2.624  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.906  -0.217   3.685  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.359   1.209   0.251  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.078  -1.758   0.460  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.362  -3.608  -0.883  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.630  -2.778  -1.768  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.308  -4.910  -0.950  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.081  -4.443   0.774  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.741  -3.402   2.029  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.120  -2.697   2.078  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.458  -2.469   0.072  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.461  -2.940  -2.108  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.045  -3.673  -2.229  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.067   2.069   2.251  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.966  -0.014   3.074  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.049   1.151   4.017  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.273  -0.392   3.683  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.141   2.331   1.504  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.298   1.538   0.083  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.395   0.556   1.129  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.100   3.126   1.271  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.401   4.799  -0.487  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.488   3.713  -1.372  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.175   4.915  -0.163  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.243   4.210   1.103  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.714   2.899   2.350  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.555   4.438   2.261  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.489   3.813  -2.418  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.983   4.679  -1.239  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.956   3.919  -0.022  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.358   5.355  -1.050  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.109   4.576  -3.846  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.439   3.708  -2.914  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.264   2.747  -3.970  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.192   2.154  -1.585  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.344   3.027   0.416  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.498   1.774   1.090  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.704   1.451   1.006  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.249   1.844  -2.278  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.786   1.381  -0.658  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.123   0.125  -1.857  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.173  -2.414   2.283  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.306  -1.238  -0.333  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.087  -1.034   1.283  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.471  -0.311   0.990  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.652  -4.185   2.024  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.696  -3.970   0.189  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.649  -2.878   1.200  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51                                                  
CONECT    3    2    4   45   52                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   53                                                  
CONECT    7    6    8   42   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   55                                                  
CONECT   11   10   12   39   56                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   57   58   59                                             
CONECT   16   14   17   36   60                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   33   64                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   65                                                  
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   70                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   27   74                                                  
CONECT   33   21   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36   16   37   38   82                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   86   87   88                                             
CONECT   39   11   40   41   89                                             
CONECT   40   39   90   91   92                                             
CONECT   41   39   93   94   95                                             
CONECT   42    7   43   44   96                                             
CONECT   43   42   97   98   99                                             
CONECT   44   42  100  101  102                                             
CONECT   45    3   46   47  103                                             
CONECT   46   45  104  105  106                                             
CONECT   47   45  107  108  109                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  218    0
END

RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   -5.0320   -4.9899    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -4.3174    0.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -3.0459    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2392   -2.1737    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.6336    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -1.0157   -0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    0.1123   -1.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796    0.4218   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.4858   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.7108   -1.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0251   -1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5113    1.8897   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.9161    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.7563   -0.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.5501   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.8130    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9355    0.7743    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.3941    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.1974    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7754    2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.4409    1.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-Methyl-N-[(1S)-2-methyl-1-{[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-{methyl[(1S)-2-methyl-1-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propyl]carbamoyl}propyl]carbamoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-2-(methylamino)butanimidate	Generator

Chemical Formula

C₃₆H₆₂N₆O₅

Average Mass

658.9290 Da

Monoisotopic Mass

658.47817 Da

IUPAC Name

(2S)-2-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido]-N,3-dimethyl-N-[(1S)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]butanamide

Traditional Name

(2S)-2-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido]-N,3-dimethyl-N-[(1S)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]butanamide

CAS Registry Number

Not Available

SMILES

CN[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C36H62N6O5/c1-21(2)27(37-11)32(43)39-28(22(3)4)33(44)40-29(23(5)6)35(46)42(13)31(25(9)10)36(47)41(12)30(24(7)8)34(45)38-20-19-26-17-15-14-16-18-26/h14-18,21-25,27-31,37H,19-20H2,1-13H3,(H,38,45)(H,39,43)(H,40,44)/t27-,28-,29-,30-,31-/m0/s1

InChI Key

ZPIHARAZUOKXBS-QKUYTOGTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenorhabdus	NPAtlas	29597344
Xenorhabdus budapestensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.48	ALOGPS
logP	4.02	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.95 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	185.32 m³·mol⁻¹	ChemAxon
Polarizability	75.6 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA027987

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

146684206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhabdopeptide L (NP0017843)

MOL for NP0017843 (Rhabdopeptide L)

3D MOL for NP0017843 (Rhabdopeptide L)

3D SDF for NP0017843 (Rhabdopeptide L)

3D-SDF for NP0017843 (Rhabdopeptide L)

PDB for NP0017843 (Rhabdopeptide L)

3D PDB for NP0017843 (Rhabdopeptide L)

SMILES for NP0017843 (Rhabdopeptide L)

INCHI for NP0017843 (Rhabdopeptide L)

Structure for NP0017843 (Rhabdopeptide L)

3D Structure for NP0017843 (Rhabdopeptide L)