NP-MRD: Showing NP-Card for Dysidenamide (NP0025495)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:36:24 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysidenamide

Provided By

JEOL Database JEOL Logo

Description

Dysidenamide is found in Lyngbya majuscula. Dysidenamide was first documented in 2001 (Jimenez, J. I., et al.). Based on a literature review very few articles have been published on (3S)-4,4,4-trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-1-{[(1S)-1-(C-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 50 49  0  0  0  0            999 V2000
    3.1848   -3.4504   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -2.2521   -1.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7462   -1.9850   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.7361   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.8129   -4.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.3742   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.6843   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2159   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.1029   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.3098    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9288   -1.1634   -0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1990   -1.4638    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542   -2.9883    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.7697    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8159   -1.2561   -1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.0256    0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.1447    1.0939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1954    1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2985    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3261    3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.9670    3.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486    2.1379    3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    3.4419    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.2134    4.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6014    0.7057    4.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    3.5412    3.5755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    2.5271    5.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.6376   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -4.3658   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.2649   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.3716   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.0609   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4939   -4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -4.0967   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.6421   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.3438   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.2443    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1452   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -1.8206   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0660    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4317    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.4770   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -3.2494    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6343    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2303    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.7275    4.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.0101    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.3099    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.3768    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6385    4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6  0  0  0
 12 11  1  0  0  0  0
 24 27  1  0  0  0  0
 19 21  1  0  0  0  0
 12 13  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 22 24  1  0  0  0  0
  8  6  1  0  0  0  0
 14 12  1  0  0  0  0
  6  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 10 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
 14 16  1  6  0  0  0
 15 14  1  0  0  0  0
 19 20  2  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 12 40  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 37  1  1  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  6  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
  2 31  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.1848   -3.4504   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -2.2521   -1.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7462   -1.9850   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.7361   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.8129   -4.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.3742   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.6843   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2159   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.1029   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.3098    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9288   -1.1634   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.4638    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542   -2.9883    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.7697    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8159   -1.2561   -1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.0256    0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.1447    1.0939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1954    1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2985    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3261    3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.9670    3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.1379    3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    3.4419    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.2134    4.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6014    0.7057    4.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    3.5412    3.5755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    2.5271    5.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.6376   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -4.3658   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.2649   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.3716   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.0609   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4939   -4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -4.0967   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.6421   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.3438   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.2443    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1452   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -1.8206   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0660    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4317    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.4770   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -3.2494    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6343    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2303    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.7275    4.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.0101    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.3099    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.3768    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6385    4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6
 12 11  1  0
 24 27  1  0
 19 21  1  0
 12 13  1  0
 10  8  1  0
 21 22  1  0
 22 23  1  0
 11 10  1  0
  8  9  2  0
 22 24  1  0
  8  6  1  0
 14 12  1  0
  6  2  1  0
 24 25  1  0
  2  1  1  0
 10 18  1  0
  2  3  1  0
  3  5  2  0
 14 16  1  6
 15 14  1  0
 19 20  2  0
 14 17  1  0
  6  7  1  0
 18 19  1  0
  3  4  1  0
 12 40  1  1
 11 38  1  0
 11 39  1  0
 10 37  1  1
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  6
 13 41  1  0
 13 42  1  0
 13 43  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  4 32  1  0
  4 33  1  0
M  END


  Mrv1652306192119363D          

 50 49  0  0  0  0            999 V2000
    3.1848   -3.4504   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -2.2521   -1.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7462   -1.9850   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.7361   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.8129   -4.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.3742   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.6843   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2159   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.1029   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.3098    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9288   -1.1634   -0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1990   -1.4638    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542   -2.9883    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.7697    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8159   -1.2561   -1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.0256    0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.1447    1.0939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1954    1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2985    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3261    3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.9670    3.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486    2.1379    3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    3.4419    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.2134    4.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6014    0.7057    4.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    3.5412    3.5755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    2.5271    5.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.6376   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -4.3658   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.2649   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.3716   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.0609   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4939   -4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -4.0967   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.6421   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.3438   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.2443    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1452   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -1.8206   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0660    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4317    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.4770   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -3.2494    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6343    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2303    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.7275    4.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.0101    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.3099    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.3768    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6385    4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6  0  0  0
 12 11  1  0  0  0  0
 24 27  1  0  0  0  0
 19 21  1  0  0  0  0
 12 13  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 22 24  1  0  0  0  0
  8  6  1  0  0  0  0
 14 12  1  0  0  0  0
  6  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 10 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
 14 16  1  6  0  0  0
 15 14  1  0  0  0  0
 19 20  2  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 12 40  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 37  1  1  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  6  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
  2 31  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025495

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23Cl6N3O3/c1-7(14(16,17)18)5-10(13(27)24(4)9(3)12(22)26)23-11(25)6-8(2)15(19,20)21/h7-10H,5-6H2,1-4H3,(H2,22,26)(H,23,25)/t7-,8-,9-,10-/m0/s1

> <INCHI_KEY>
MNDIWUDRDZWGIK-XKNYDFJKSA-N

> <FORMULA>
C15H23Cl6N3O3

> <MOLECULAR_WEIGHT>
506.07

> <EXACT_MASS>
502.9870578

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.40383089904472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-N-[(1S)-1-carbamoylethyl]-5,5,5-trichloro-N,4-dimethyl-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.6012917223333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266960924732931

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.70765774615759

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6654783025793662

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
112.13209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-N-[(1S)-1-carbamoylethyl]-5,5,5-trichloro-N,4-dimethyl-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.1848   -3.4504   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -2.2521   -1.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7462   -1.9850   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.7361   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.8129   -4.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.3742   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.6843   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2159   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.1029   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.3098    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9288   -1.1634   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.4638    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542   -2.9883    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.7697    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8159   -1.2561   -1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.0256    0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.1447    1.0939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1954    1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2985    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3261    3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.9670    3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.1379    3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    3.4419    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.2134    4.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6014    0.7057    4.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    3.5412    3.5755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    2.5271    5.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.6376   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -4.3658   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.2649   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.3716   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.0609   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4939   -4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -4.0967   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.6421   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.3438   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.2443    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1452   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -1.8206   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0660    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4317    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.4770   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -3.2494    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6343    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2303    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.7275    4.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.0101    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.3099    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.3768    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6385    4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6
 12 11  1  0
 24 27  1  0
 19 21  1  0
 12 13  1  0
 10  8  1  0
 21 22  1  0
 22 23  1  0
 11 10  1  0
  8  9  2  0
 22 24  1  0
  8  6  1  0
 14 12  1  0
  6  2  1  0
 24 25  1  0
  2  1  1  0
 10 18  1  0
  2  3  1  0
  3  5  2  0
 14 16  1  6
 15 14  1  0
 19 20  2  0
 14 17  1  0
  6  7  1  0
 18 19  1  0
  3  4  1  0
 12 40  1  1
 11 38  1  0
 11 39  1  0
 10 37  1  1
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  6
 13 41  1  0
 13 42  1  0
 13 43  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  4 32  1  0
  4 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.185  -3.450  -1.846  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.239  -2.252  -1.898  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.746  -1.985  -3.335  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.228  -0.736  -3.540  0.00  0.00           N+0
HETATM    5  O   UNK     0       1.767  -2.813  -4.240  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.060  -2.374  -1.007  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.422  -3.684  -0.910  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.575  -1.216  -0.414  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.043  -0.103  -0.694  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.604  -1.310   0.583  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.929  -1.163  -0.188  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.199  -1.464   0.659  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.354  -2.988   0.811  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.477  -0.770   0.102  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -4.816  -1.256  -1.591  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -4.283   1.026   0.140  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -5.928  -1.145   1.094  0.00  0.00          Cl+0
HETATM   18  N   UNK     0      -0.430  -0.195   1.517  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.682  -0.299   2.860  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.088  -1.326   3.389  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.404   0.967   3.646  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.349   2.138   3.276  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.527   3.442   3.304  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.636   2.213   4.151  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -3.601   0.706   4.049  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      -3.714   3.541   3.575  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -2.266   2.527   5.879  0.00  0.00          Cl+0
HETATM   28  H   UNK     0       3.519  -3.638  -0.820  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.717  -4.366  -2.223  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.070  -3.265  -2.464  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.819  -1.372  -1.593  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.166  -0.061  -2.782  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.878  -0.494  -4.456  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.294  -4.097  -1.915  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.560  -3.642  -0.441  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.062  -4.344  -0.318  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.541  -2.244   1.145  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.965  -0.145  -0.593  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.920  -1.821  -1.067  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.046  -1.066   1.667  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.459  -3.432   1.258  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.518  -3.477  -0.155  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.187  -3.249   1.470  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.023   0.634   1.142  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.641   1.230   3.434  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.443   0.728   4.714  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.675   2.010   2.234  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.120   4.310   3.003  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.312   3.377   2.601  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.110   3.639   4.296  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    6    1    3   31                                             
CONECT    3    2    5    4                                                  
CONECT    4    3   32   33                                                  
CONECT    5    3                                                            
CONECT    6    8    2    7                                                  
CONECT    7    6   34   35   36                                             
CONECT    8   10    9    6                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18   37                                             
CONECT   11   12   10   38   39                                             
CONECT   12   11   13   14   40                                             
CONECT   13   12   41   42   43                                             
CONECT   14   12   16   15   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19   44                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45   46                                             
CONECT   22   21   23   24   47                                             
CONECT   23   22   48   49   50                                             
CONECT   24   26   27   22   25                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   18                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

RDKit          3D

50 49  0  0  0  0  0  0  0  0999 V2000
    3.1848   -3.4504   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -2.2521   -1.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7462   -1.9850   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.7361   -3.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.8129   -4.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.3742   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.6843   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2159   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.1029   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.3098    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9288   -1.1634   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.4638    0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542   -2.9883    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.7697    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8159   -1.2561   -1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.0256    0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.1447    1.0939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.1954    1.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2985    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3261    3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.9670    3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.1379    3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    3.4419    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.2134    4.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6014    0.7057    4.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    3.5412    3.5755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    2.5271    5.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.6376   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -4.3658   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.2649   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.3716   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.0609   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4939   -4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -4.0967   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.6421   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.3438   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.2443    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1452   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -1.8206   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0660    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4317    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.4770   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -3.2494    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6343    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2303    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.7275    4.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.0101    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.3099    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.3768    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6385    4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6
 12 11  1  0
 24 27  1  0
 19 21  1  0
 12 13  1  0
 10  8  1  0
 21 22  1  0
 22 23  1  0
 11 10  1  0
  8  9  2  0
 22 24  1  0
  8  6  1  0
 14 12  1  0
  6  2  1  0
 24 25  1  0
  2  1  1  0
 10 18  1  0
  2  3  1  0
  3  5  2  0
 14 16  1  6
 15 14  1  0
 19 20  2  0
 14 17  1  0
  6  7  1  0
 18 19  1  0
  3  4  1  0
 12 40  1  1
 11 38  1  0
 11 39  1  0
 10 37  1  1
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  6
 13 41  1  0
 13 42  1  0
 13 43  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  4 32  1  0
  4 33  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S)-4,4,4-Trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-1-{[(1S)-1-(C-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl]butanimidate	Generator

Chemical Formula

C₁₅H₂₃Cl₆N₃O₃

Average Mass

506.0700 Da

Monoisotopic Mass

502.98706 Da

IUPAC Name

(2S,4S)-N-[(1S)-1-carbamoylethyl]-5,5,5-trichloro-N,4-dimethyl-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

Traditional Name

(2S,4S)-N-[(1S)-1-carbamoylethyl]-5,5,5-trichloro-N,4-dimethyl-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H23Cl6N3O3/c1-7(14(16,17)18)5-10(13(27)24(4)9(3)12(22)26)23-11(25)6-8(2)15(19,20)21/h7-10H,5-6H2,1-4H3,(H2,22,26)(H,23,25)/t7-,8-,9-,10-/m0/s1

InChI Key

MNDIWUDRDZWGIK-XKNYDFJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	JEOL database	Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.54	ALOGPS
logP	2.6	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.13 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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

8681145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10505744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jimenez, J. I., et al. (2001). Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001). J. Nat. Prod..

Showing NP-Card for Dysidenamide (NP0025495)

MOL for NP0025495 (Dysidenamide)

3D MOL for NP0025495 (Dysidenamide)

3D SDF for NP0025495 (Dysidenamide)

3D-SDF for NP0025495 (Dysidenamide)

PDB for NP0025495 (Dysidenamide)

3D PDB for NP0025495 (Dysidenamide)

SMILES for NP0025495 (Dysidenamide)

INCHI for NP0025495 (Dysidenamide)

Structure for NP0025495 (Dysidenamide)

3D Structure for NP0025495 (Dysidenamide)