NP-MRD: Showing NP-Card for 2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid (NP0175313)

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Record Information

Version

2.0

Created at

2022-09-03 12:44:22 UTC

Updated at

2022-09-03 12:44:22 UTC

NP-MRD ID

NP0175313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-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-phenylprop-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-{2-[(2-{N,3-dimethyl-2-[N-methyl-2-(N-methyl-3-phenylprop-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


  Mrv1533004191515042D          

 51 51  0  0  0  0            999 V2000
   13.4475   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084   -0.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265   -1.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -1.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977   -2.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119   -3.2946    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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
  -10.2069    2.6504   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7842    2.7117    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    1.9023   -0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5555    0.5021   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    1.7540   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8498    3.1370    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    3.9093    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    3.5342   -0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    4.8616   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    1.0031   -1.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    1.4559   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -0.0416   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -0.4590   -2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.8495    0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9222   -1.0450    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -1.2313    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.2896    0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.5305    0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8812   -3.4929    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -3.9748    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -2.7677    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -2.4823   -0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.0682   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -2.0791   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.2460   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -1.5379    0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3902   -2.4671    1.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3498   -3.3075    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -3.2803    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -4.1869    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -0.5162   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    0.8416    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.6374   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.6427   -1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.5355   -1.7241 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3991    1.1956   -2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.0751   -2.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -0.8966   -3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    0.4122   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -0.3273   -2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    1.3567   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    2.2464   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.1326    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    4.0803    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235    4.9286    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    4.8751    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    3.9406    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193    3.0728    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -0.7217    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.5657    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161   -1.3437    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513    2.5297   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7713    1.8065    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7046    3.6173    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7823    2.2406    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4594    3.7755    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0463    2.2877   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477    0.1545    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699   -0.1999   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6267    0.6061   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.4348    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.9465   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    4.8736   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    5.2472    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    5.5297   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    2.4657   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    0.7876   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    1.2748   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -1.9602   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.2641    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -3.0258   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -4.3776    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -3.3833    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -5.0313    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -3.9131    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.5181    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.9608    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.3886    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -4.1440   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.8366   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.5865   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.9679    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.7674    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -2.7660    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -3.7680   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -4.1077    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -2.5540    2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -3.9114    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -4.3059    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -5.1595    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -3.6717    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    1.5975   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.9566    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.8659    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    1.2490   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.1737   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.5594   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    1.3337   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -0.7519   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -0.7269   -4.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.8850   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    1.3380   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    2.3705   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    4.1566    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    5.6921    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6379    5.5644    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8190    3.8809    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208    2.3746    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0694   -0.8099    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -2.4282    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.3467    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 22 23  1  0
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 27 28  1  0
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 29 30  1  0
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 31 32  1  0
 31 33  1  0
 33 34  2  0
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 39 40  2  0
 39 41  1  0
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 42 43  1  0
 43 44  2  0
 44 45  1  0
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 47 48  2  0
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 49 50  1  0
 49 51  1  0
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  6  7  2  0
  6  8  1  0
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 48 43  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  1
 11 66  1  0
 11 67  1  0
 11 68  1  0
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 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 26 82  1  1
 27 83  1  1
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
 35 95  1  1
 36 96  1  0
 36 97  1  0
 36 98  1  0
 38 99  1  0
 38100  1  0
 38101  1  0
 41102  1  0
 42103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 48108  1  0
 49109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
 51113  1  0
 51114  1  0
 51115  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
  9 65  1  0
M  END


  Mrv1533004191515042D          

 51 51  0  0  0  0            999 V2000
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   12.7850   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084   -0.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265   -1.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -1.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977   -2.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119   -3.2946    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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175313

> <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=CC1=CC=CC=C1)C(C)C)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N6O6/c1-15-26(7)33(35(47)40-10)44(13)38(50)31(24(3)4)41-36(48)32(25(5)6)43(12)39(51)34(27(8)16-2)45(14)37(49)28(9)42(11)30(46)23-22-29-20-18-17-19-21-29/h17-28,31-34H,15-16H2,1-14H3,(H,40,47)(H,41,48)

> <INCHI_KEY>
MTNPSCWSPJPMKI-UHFFFAOYSA-N

> <FORMULA>
C39H64N6O6

> <MOLECULAR_WEIGHT>
712.977

> <EXACT_MASS>
712.488733805

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
78.464517219405

> <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-phenylprop-2-enamido)propanamido]pentanamido}-3-methylbutanamido)-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.204047203333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.436199685086837

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715467205990475

> <JCHEM_PKA_STRONGEST_BASIC>
-0.637861396721166

> <JCHEM_POLAR_SURFACE_AREA>
139.44

> <JCHEM_REFRACTIVITY>
201.03700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      25.102  -1.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.865  -2.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.452  -1.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.276  -0.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.216  -2.478   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.802  -1.866   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.626  -0.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.566  -2.784   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.743  -4.314   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.153  -2.172   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      15.916  -3.090   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.503  -2.478   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.326  -0.948   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.266  -3.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.443  -4.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.206  -5.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.856  -5.538   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.853  -2.784   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.677  -1.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.617  -3.702   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.793  -5.232   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.203  -3.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.027  -1.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.263  -0.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.614  -0.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.437   0.581   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.967  -4.008   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.144  -5.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.554  -3.396   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.377  -1.866   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.317  -4.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.494  -5.844   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.904  -3.702   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.727  -2.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.844  -6.150   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.254  -4.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.018  -4.926   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.396  -4.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.632  -5.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.045  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.222  -3.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.985  -2.172   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.572  -2.784   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.976  -0.642   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.563  -0.030   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.213   0.275   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.392  -4.008   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.156  -4.926   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      22.805  -4.620   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      22.982  -6.150   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   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
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   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   10   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    5   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₆₄N₆O₆

Average Mass

712.9770 Da

Monoisotopic Mass

712.48873 Da

IUPAC Name

2-[2-(2-{N,3-dimethyl-2-[N-methyl-2-(N-methyl-3-phenylprop-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-phenylprop-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=CC1=CC=CC=C1)C(C)C)C(=O)NC

InChI Identifier

InChI=1S/C39H64N6O6/c1-15-26(7)33(35(47)40-10)44(13)38(50)31(24(3)4)41-36(48)32(25(5)6)43(12)39(51)34(27(8)16-2)45(14)37(49)28(9)42(11)30(46)23-22-29-20-18-17-19-21-29/h17-28,31-34H,15-16H2,1-14H3,(H,40,47)(H,41,48)

InChI Key

MTNPSCWSPJPMKI-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Cinnamic acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Styrene
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.37	ALOGPS
logP	4.2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-0.64	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	201.04 m³·mol⁻¹	ChemAxon
Polarizability	78.46 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

73240742

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-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid (NP0175313)

MOL for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

3D MOL for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

3D SDF for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

3D-SDF for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

PDB for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

3D PDB for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

SMILES for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

INCHI for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

Structure for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)

3D Structure for NP0175313 (2-{2-[(2-{n,3-dimethyl-2-[n-methyl-2-(n-methyl-3-phenylprop-2-enamido)propanamido]pentanamido}-1-hydroxy-3-methylbutylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylpentanimidic acid)