NP-MRD: Showing NP-Card for 3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid (NP0299267)

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Record Information

Version

2.0

Created at

2022-09-10 10:59:50 UTC

Updated at

2022-09-10 10:59:50 UTC

NP-MRD ID

NP0299267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid

Description

3-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid is found in Sporophagomyces chrysostomus. 3-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523482D          

 54 54  0  0  0  0            999 V2000
   -1.4575   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -8.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572  -10.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549  -10.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265  -11.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195  -11.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334  -11.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980  -12.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849  -12.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826  -12.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5541  -13.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472  -13.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611  -12.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7257  -13.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1126  -14.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103  -14.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6818  -14.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749  -15.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -14.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534  -15.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403  -16.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6380  -16.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8095  -16.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0025  -16.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6165  -16.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810  -17.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679  -18.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7656  -17.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372  -18.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218  -18.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933  -19.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6779  -20.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2802  -20.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

122122  0  0  0  0  0  0  0  0999 V2000
   14.8210    2.5313    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215    1.0388    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7274    0.2612    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3915    0.5499   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158    0.1939    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549    0.5522   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    0.2236    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -1.2143    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -2.1554   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712   -1.9643   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570   -2.1316   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.9659   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -1.7270   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.0951   -0.9632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5865   -1.9305   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -0.9701   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -0.0116    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.9051    0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.1858    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -0.4341    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.9171    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.9261    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6778   -1.4854    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -0.3329   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.3278    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -1.9043   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.0418   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -1.4962   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -0.7642    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.3423    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -0.1755   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.9223    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    2.0584    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    0.5196    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    1.3944   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    0.8049   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477    2.4905    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861    2.9762   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    3.4341   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    4.1619    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4172    2.0254   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3731    0.8873   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5914    2.3983   -1.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7384    1.5685   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7421    2.3353   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3386    0.3509   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3744    1.1083   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8891    1.4940    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5049    0.2519   -0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1853   -0.2413    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3536   -1.0564    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642   -2.2630    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9570   -2.5779    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9711   -3.0621    2.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6110    3.0799    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1539    0.7587    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9469    0.7934    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4965    0.6815   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9529   -0.8059    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2971    1.6173   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2517   -0.0248   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -0.8684    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0263    1.6342   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010    0.0233   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    0.7792    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    0.6876    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6969   -1.3579    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -1.4593    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4974   -2.0987   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -3.2127    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -1.0686   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0258   -1.3726    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -3.1084   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -3.0873   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3730   -3.2847    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5681   -3.7733   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5890   -2.0714   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.4206   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -0.5577   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    3.0410    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0299267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N6O9/c1-11-12-13-14-15-16-17-18-19-22-28(46)26(2)31(50)45-25-20-21-27(45)30(49)41-37(5,6)33(52)43-39(9,10)35(54)44-38(7,8)34(53)42-36(3,4)32(51)40-24-23-29(47)48/h26-27H,11-25H2,1-10H3,(H,40,51)(H,41,49)(H,42,53)(H,43,52)(H,44,54)(H,47,48)

> <INCHI_KEY>
PMRLBLJJGVOETQ-UHFFFAOYSA-N

> <FORMULA>
C39H68N6O9

> <MOLECULAR_WEIGHT>
765.006

> <EXACT_MASS>
764.504777794

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22595727737139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-methyl-2-{2-methyl-2-[2-methyl-2-(2-methyl-2-{[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]formamido}propanamido)propanamido]propanamido}propanamido)propanoic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6960119963333327

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.056025028997967

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.021151176836114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.56751104104266

> <JCHEM_POLAR_SURFACE_AREA>
220.17999999999998

> <JCHEM_REFRACTIVITY>
203.6815000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methyl-2-{2-methyl-2-[2-methyl-2-(2-methyl-2-{[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]formamido}propanamido)propanamido]propanamido}propanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.721 -16.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.387 -17.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.053 -16.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.280 -17.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.614 -16.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.948 -17.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.281 -16.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.615 -17.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.949 -16.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.282 -17.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.616 -16.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.950 -17.595   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.950 -19.135   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.284 -16.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.284 -15.285   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.617 -17.595   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.617 -19.135   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      15.951 -16.825   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.112 -15.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.618 -14.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.388 -16.307   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.358 -17.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.678 -18.958   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.533 -19.988   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      19.143 -19.434   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      19.463 -20.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.956 -21.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.969 -20.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.783 -22.446   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.638 -23.477   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      21.248 -22.922   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      21.568 -24.428   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.061 -24.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.074 -24.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.888 -25.935   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.743 -26.965   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      23.353 -26.411   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      23.673 -27.917   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.166 -28.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.179 -27.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.993 -29.423   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.848 -30.454   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      25.458 -29.899   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      25.778 -31.406   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.271 -31.726   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.284 -31.085   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.098 -32.912   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      24.953 -33.942   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      27.563 -33.388   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      27.883 -34.894   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.347 -35.370   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.668 -36.876   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      31.132 -37.352   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      28.523 -37.907   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoate	Generator

Chemical Formula

C₃₉H₆₈N₆O₉

Average Mass

765.0060 Da

Monoisotopic Mass

764.50478 Da

IUPAC Name

3-(2-methyl-2-{2-methyl-2-[2-methyl-2-(2-methyl-2-{[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]formamido}propanamido)propanamido]propanamido}propanamido)propanoic acid

Traditional Name

3-(2-methyl-2-{2-methyl-2-[2-methyl-2-(2-methyl-2-{[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]formamido}propanamido)propanamido]propanamido}propanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C39H68N6O9/c1-11-12-13-14-15-16-17-18-19-22-28(46)26(2)31(50)45-25-20-21-27(45)30(49)41-37(5,6)33(52)43-39(9,10)35(54)44-38(7,8)34(53)42-36(3,4)32(51)40-24-23-29(47)48/h26-27H,11-25H2,1-10H3,(H,40,51)(H,41,49)(H,42,53)(H,43,52)(H,44,54)(H,47,48)

InChI Key

PMRLBLJJGVOETQ-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

Species Name	Source	Reference
Sporophagomyces chrysostomus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acylpyrrolidine
1,3-dicarbonyl compound
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.12	ALOGPS
logP	3.7	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.18 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	203.68 m³·mol⁻¹	ChemAxon
Polarizability	85.23 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

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

85084398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid (NP0299267)

MOL for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

3D MOL for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

3D SDF for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

3D-SDF for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

PDB for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

3D PDB for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

SMILES for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

INCHI for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

Structure for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)

3D Structure for NP0299267 (3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(2-methyl-3-oxotetradecanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}propanoic acid)