NP-MRD: Showing NP-Card for (2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid (NP0229948)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 10:13:51 UTC

Updated at

2022-09-06 10:13:51 UTC

NP-MRD ID

NP0229948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid

Description

119603-16-6 Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 119603-16-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212132D          

 58 60  0  0  1  0            999 V2000
    0.7563   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -5.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -5.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2955   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   -7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -5.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -4.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -3.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -2.6409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0974   -2.4121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8992   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -2.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -0.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    0.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261    2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8697    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6765   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -0.2383    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 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  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   10.2690    4.4847    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312    4.0673    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    2.5569    2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    1.9590    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666    2.4008   -0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7126    1.6788   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.3605    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.2663    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1542    0.4623    2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    0.3907    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    0.3657   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.4273    0.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.4960    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.3235   -0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2482   -2.7497   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -3.7319   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -4.1399   -2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -5.0551   -3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -5.6399   -2.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -6.5701   -3.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -7.1904   -3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -5.2784   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -4.3299   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -0.8825   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1129   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.3866   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.2144   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -2.2424   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.1143   -0.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2143    0.8842    0.5440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4292   -0.0237    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.2326    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    2.5262    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    2.9844    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    3.3858    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.2804   -1.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.0582   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.4022   -1.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6814    0.5031   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.6314    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.4537   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    0.2549   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0347    1.1827   -1.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8568    2.3940   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545    1.4796   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.6151    0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6163   -0.6808    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3130   -1.7248    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4502   -0.8137    2.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8592    0.2464    3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5650    1.4783    2.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6701   -0.3491    4.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7546   -1.6491    3.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -2.0389    2.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8671   -2.9471    3.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    1.6759   -2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    2.7470   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    1.4282   -3.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    4.6657    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1172    3.8014    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    5.4804    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    4.5856    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    4.4360    3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    2.1967    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    2.2791    2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    2.2255    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    0.8521    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322    3.4780   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610    0.6115   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    2.0587   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035    2.0565   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    3.1341    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    2.9467   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    1.7711    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.0732    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.1628    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.4067    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.4446    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -1.4187    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.5555    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -1.1534   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -3.0375    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.9069    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -3.6825   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -5.3303   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -7.9633   -4.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -6.3949   -3.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -7.6340   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -5.7578   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -4.0956   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.9903   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.5243   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.7786    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.4285    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.8549    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    0.5797    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.3773    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    3.0919    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    4.0206    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.3817   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.8858   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.4850   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.2819   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748    0.4100   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341   -0.8184   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470    0.6634   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    2.8758   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1918    1.2870    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    2.5459    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    1.1147    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1438    0.1979    4.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3123   -2.3437    4.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6311   -2.5606    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9814   -3.2310    4.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8076   -3.8839    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -2.3767    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    2.1081   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    3.0593   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.5790   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.6456   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    2.1648   -4.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.6686   -4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    0.4243   -4.0077 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
 36 38  1  0
 38 56  1  0
 56 57  1  0
 56 58  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 54  1  0
 54 55  1  0
 54 53  1  0
 53 52  2  0
 52 50  1  0
 50 51  2  0
 23 16  1  0
 46 41  1  0
 50 49  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  6
  6 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  1
  9 75  1  0
  9 76  1  0
  9 77  1  0
 13 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  6
 15 82  1  0
 15 83  1  0
 17 84  1  0
 18 85  1  0
 21 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 25 91  1  0
 29 92  1  6
 30 93  1  6
 31 94  1  0
 31 95  1  0
 31 96  1  0
 34 97  1  0
 34 98  1  0
 34 99  1  0
 37100  1  0
 37101  1  0
 37102  1  0
 38103  1  6
 56117  1  0
 57118  1  0
 57119  1  0
 57120  1  0
 58121  1  0
 58122  1  0
 58123  1  0
 42104  1  0
 42105  1  0
 43106  1  6
 44107  1  0
 45108  1  0
 45109  1  0
 46110  1  1
 54113  1  6
 55114  1  0
 55115  1  0
 55116  1  0
 53112  1  0
 52111  1  0
M  END


  Mrv1652309062212132D          

 58 60  0  0  1  0            999 V2000
    0.7563   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -5.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -5.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2955   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   -7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -5.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -4.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -3.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -2.6409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0974   -2.4121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8992   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -2.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -0.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    0.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261    2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8697    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6765   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -0.2383    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 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  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(O)=NC(=O)[C@H]([C@@H](C)OC(C)=O)N(C)C(C(C)C)C(=O)N1CC(O)CC1C(=O)N1C(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-13-14-26(4)21-27(5)41(54)45(9)34(22-31-16-18-33(57-11)19-17-31)39(52)44-40(53)38(29(7)58-30(8)49)46(10)37(25(2)3)43(56)47-24-32(50)23-35(47)42(55)48-28(6)15-20-36(48)51/h15-20,25-29,32,34-35,37-38,50H,12-14,21-24H2,1-11H3,(H,44,52,53)/t26?,27?,28?,29-,32?,34+,35?,37?,38+/m1/s1

> <INCHI_KEY>
FVYMRVAKZSUKNW-WZYGQCRBSA-N

> <FORMULA>
C43H65N5O10

> <MOLECULAR_WEIGHT>
812.018

> <EXACT_MASS>
811.473143313

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.99307896045846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(N,2,4-trimethyloctanamido)propanimidic acid

> <JCHEM_LOGP>
4.261413133333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.481448156086502

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068112506772594

> <JCHEM_PKA_STRONGEST_BASIC>
4.711836598170892

> <JCHEM_POLAR_SURFACE_AREA>
186.66

> <JCHEM_REFRACTIVITY>
217.8384000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3R)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(N,2,4-trimethyloctanamido)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.412 -12.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.891 -12.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.481 -11.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.590 -10.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.220  -9.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.070 -11.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.180 -10.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.810  -8.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.659 -10.696   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.029 -12.191   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.769  -9.628   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.399  -8.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.248 -10.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.618 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.098 -11.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.208 -10.909   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.687 -11.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.057 -12.831   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.537 -13.258   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.907 -14.753   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.947 -13.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.468 -13.472   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.358  -8.987   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.838  -9.414   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      13.988  -7.492   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.098  -6.425   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.578  -6.852   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.728  -4.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.248  -4.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.879  -3.008   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.139  -5.570   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.659  -5.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.549  -6.211   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.289  -3.648   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      15.838  -3.862   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.317  -4.289   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.468  -2.367   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.578  -1.299   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.057  -1.726   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      16.208   0.196   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.781   0.775   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.891   2.311   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.713   3.303   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.386   2.681   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.200   1.374   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.736   1.264   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.408  -0.122   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      19.599   2.539   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      19.075   3.987   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.595   4.414   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.290   4.933   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.565   4.069   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.138   2.590   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.084   1.375   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.988  -1.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.463  -2.151   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.618  -0.445   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   16                                                       
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   56                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49   55                                                  
CONECT   55   54                                                            
CONECT   56   38   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₅N₅O₁₀

Average Mass

812.0180 Da

Monoisotopic Mass

811.47314 Da

IUPAC Name

(2S)-N-[(2S,3R)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(N,2,4-trimethyloctanamido)propanimidic acid

Traditional Name

(2S)-N-[(2S,3R)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(N,2,4-trimethyloctanamido)propanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(O)=NC(=O)[C@H]([C@@H](C)OC(C)=O)N(C)C(C(C)C)C(=O)N1CC(O)CC1C(=O)N1C(C)C=CC1=O

InChI Identifier

InChI=1S/C43H65N5O10/c1-12-13-14-26(4)21-27(5)41(54)45(9)34(22-31-16-18-33(57-11)19-17-31)39(52)44-40(53)38(29(7)58-30(8)49)46(10)37(25(2)3)43(56)47-24-32(50)23-35(47)42(55)48-28(6)15-20-36(48)51/h15-20,25-29,32,34-35,37-38,50H,12-14,21-24H2,1-11H3,(H,44,52,53)/t26?,27?,28?,29-,32?,34+,35?,37?,38+/m1/s1

InChI Key

FVYMRVAKZSUKNW-WZYGQCRBSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Phenoxy compound
Methoxybenzene
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Carboxylic acid imide, n-substituted
N-acyl-amine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Carboxylic acid imide, n-unsubstituted
Dicarboximide
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.26	ChemAxon
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	217.84 m³·mol⁻¹	ChemAxon
Polarizability	87.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4590823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5492022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid (NP0229948)

MOL for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

3D MOL for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

3D SDF for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

3D-SDF for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

PDB for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

3D PDB for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

SMILES for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

INCHI for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

Structure for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)

3D Structure for NP0229948 ((2s)-n-[(2s,3r)-3-(acetyloxy)-2-({1-[4-hydroxy-2-(2-methyl-5-oxo-2h-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino)butanoyl]-3-(4-methoxyphenyl)-2-(n,2,4-trimethyloctanamido)propanimidic acid)