NP-MRD: Showing NP-Card for 9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate (NP0220359)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 21:39:02 UTC

Updated at

2022-09-05 21:39:02 UTC

NP-MRD ID

NP0220359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate

Description

Batzelladine B belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). 9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate was first documented in 2015 (PMID: 26375010). Based on a literature review a small amount of articles have been published on Batzelladine B (PMID: 33523640) (PMID: 33911315).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223392D          

 53 57  0  0  1  0            999 V2000
   -4.9138    8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    8.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    6.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    5.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    5.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2353    5.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    5.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0792    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    4.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080    3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668   -0.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    4.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    4.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 14 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  0  0  0  0
 51 53  1  0  0  0  0
 13 53  1  1  0  0  0
 10 53  1  1  0  0  0
M  END

     RDKit          3D

120124  0  0  0  0  0  0  0  0999 V2000
  -11.0098    0.0599   -7.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776    0.8222   -6.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2209    1.0600   -5.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3611    2.1007   -4.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9068    0.2872   -4.4653 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6965    0.3667   -3.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3156   -0.1746   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1711   -1.5956   -3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938   -2.2778   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236   -2.3517   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -1.4037   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -0.2618   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7956   -1.7567    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408   -3.0036    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -4.1876    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750   -5.3176    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988   -4.7501    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293   -3.3249    2.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.2257    3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6465   -2.4191    4.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.6110    5.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -0.9213    3.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.7921    1.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0822    0.5864    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    1.5190    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    1.3500    3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.1687    2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.0677    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.3225    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.5883    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.4002    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.7434    2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    1.7508    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.4687    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.1985    3.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    1.4602    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.7113    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.9579   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    1.7610   -0.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    1.5838   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    1.5887   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    1.7300   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9566    2.6633   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749    2.2545   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0082    0.9257   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    0.4776   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   -0.8052   -3.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082   -1.9075   -3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154   -3.1963   -3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    2.2314    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    1.4518    2.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3665    2.1312    3.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    2.0979    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    1.1831    2.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5727    1.3800    1.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5875    2.4371   -5.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5054    2.5433   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6264   -0.4004   -4.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8136    1.4271   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4971   -0.1880   -2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -0.0965   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553    0.5143   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3721   -1.6261   -4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0652   -2.1412   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697   -3.3231   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -1.7748   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878   -4.2452   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4349   -4.0231   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1291   -6.1162    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634   -5.7891    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296   -5.1110    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4474   -5.0367    3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -0.1274    3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -1.2264    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.0141    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    0.5996    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.8392    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    2.5155    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.3247    3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    0.6057    4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.2054    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    2.0887    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.9312    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.2400    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.2745    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.4553    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -1.5673    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.8329    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.4144    4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.0484    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.0763    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.4848    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    2.0473   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.0738   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    2.8603   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    1.4953   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053    0.7354    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    3.6808   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.7467   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    3.0774   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    2.1570   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9689    1.0271   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    0.1890   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    0.3257   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893    1.3076   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   -0.6731   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211   -1.0632   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473   -2.0734   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0871   -1.6638   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1725   -2.9476   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -3.6770   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999   -3.9257   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7605    2.1817    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5086    3.2733    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704    0.4541    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642    1.6572    4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6463    3.2056    3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    3.1103    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518    1.6653    4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.1172    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 40  1  0
 40 41  1  0
 40 39  2  0
 39 37  1  0
 37 38  1  0
 37 36  2  0
 36 34  1  0
 34 35  2  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 41 42  1  0
 13 23  1  0
 55 51  1  0
 14 18  1  0
 36 54  1  0
 49110  1  0
 49111  1  0
 49112  1  0
 48108  1  0
 48109  1  0
 47106  1  0
 47107  1  0
 46104  1  0
 46105  1  0
 45102  1  0
 45103  1  0
 44100  1  0
 44101  1  0
 43 98  1  0
 43 99  1  0
 42 97  1  1
 50113  1  0
 50114  1  0
 51115  1  1
 52116  1  0
 52117  1  0
 53118  1  0
 53119  1  0
 54120  1  1
 41 96  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 32 91  1  0
 32 92  1  0
 31 89  1  0
 31 90  1  0
 30 87  1  0
 30 88  1  0
 29 85  1  0
 29 86  1  0
 28 83  1  0
 28 84  1  0
 27 81  1  0
 27 82  1  0
 26 79  1  0
 26 80  1  0
 25 77  1  0
 25 78  1  0
 24 75  1  0
 24 76  1  0
 23 74  1  1
 22 73  1  0
 20 21  1  0
 17 71  1  0
 17 72  1  0
 16 69  1  0
 16 70  1  0
 15 67  1  0
 15 68  1  0
  9 65  1  0
  9 66  1  0
  8 63  1  0
  8 64  1  0
  7 61  1  0
  7 62  1  0
  6 59  1  0
  6 60  1  0
  5 58  1  0
  4 56  1  0
  4 57  1  0
  2  1  1  0
M  END


  Mrv1652309052223392D          

 53 57  0  0  1  0            999 V2000
   -4.9138    8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    8.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    6.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    5.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    5.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2353    5.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    5.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0792    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    4.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080    3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668   -0.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    4.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    4.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 14 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  0  0  0  0
 51 53  1  0  0  0  0
 13 53  1  1  0  0  0
 10 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0220359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H]1C[C@H]2CC[C@@H]3N2C(N1)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m0/s1

> <INCHI_KEY>
CFRXQGXKLCOKGG-TUOSCBPDSA-N

> <FORMULA>
C40H67N9O4

> <MOLECULAR_WEIGHT>
738.035

> <EXACT_MASS>
737.531601673

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.02843585843974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-5,7-diene-5-carboxylate

> <JCHEM_LOGP>
5.620100686

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
12.014789051134304

> <JCHEM_POLAR_SURFACE_AREA>
181.25000000000003

> <JCHEM_REFRACTIVITY>
232.32979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-5,7-diene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.172  16.468   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.028  15.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.348  13.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.204  12.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.524  11.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.380  10.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.915  10.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.770   9.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.306  10.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.161   9.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.370   9.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.997   8.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.148   6.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.148   5.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.186   4.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.186   3.129   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.519   5.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.853   4.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.187   5.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.521   4.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.854   5.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.188   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.522   5.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.855   4.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.189   5.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.523   4.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.856   5.439   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      15.856   6.979   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.190   7.749   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      17.190   9.289   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      18.524   6.979   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      19.988   7.455   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.893   6.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.988   4.963   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.524   5.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.190   4.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.190   3.129   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.524   2.359   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.856   2.359   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.856   0.819   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.190   0.049   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.524   0.819   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.857   0.049   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.191   0.819   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      22.525   0.049   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      23.858   0.819   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      22.525  -1.491   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.482   4.669   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.482   3.129   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -2.815   5.439   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.946   7.273   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -4.091   8.303   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.482   7.749   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   53                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   27   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   14   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51    8                                                       
CONECT   53   51   13   10                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₇N₉O₄

Average Mass

738.0350 Da

Monoisotopic Mass

737.53160 Da

IUPAC Name

9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-5,7-diene-5-carboxylate

Traditional Name

9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-5,7-diene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H]1C[C@H]2CC[C@@H]3N2C(N1)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

InChI Identifier

InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m0/s1

InChI Key

CFRXQGXKLCOKGG-TUOSCBPDSA-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 hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
1,2,3,4-tetrahydropyrimidine
Vinylogous amide
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Enamine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.62	ChemAxon
pKa (Strongest Basic)	12.01	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.25 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	232.33 m³·mol⁻¹	ChemAxon
Polarizability	90.03 Å³	ChemAxon
Number of Rings	5	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

C00050273

Chemspider ID

8185799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10010220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsu IT, Tomanik M, Herzon SB: Metric-Based Analysis of Convergence in Complex Molecule Synthesis. Acc Chem Res. 2021 Feb 16;54(4):903-916. doi: 10.1021/acs.accounts.0c00817. Epub 2021 Feb 1. [PubMed:33523640 ]
Economou C, Romaire JP, Scott TZ, Parr BT, Herzon SB: A convergent approach to batzelladine alkaloids. Total syntheses of (+)-batzelladine E, (-)-dehydrobatzelladine C, and (+)-batzelladine K. Tetrahedron. 2018 Jun;74(26):3188-3197. doi: 10.1016/j.tet.2018.04.050. Epub 2018 Apr 18. [PubMed:33911315 ]
Parr BT, Economou C, Herzon SB: A concise synthesis of (+)-batzelladine B from simple pyrrole-based starting materials. Nature. 2015 Sep 24;525(7570):507-10. doi: 10.1038/nature14902. Epub 2015 Sep 16. [PubMed:26375010 ]
LOTUS database [Link]

Showing NP-Card for 9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate (NP0220359)

MOL for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

3D MOL for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

3D SDF for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

3D-SDF for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

PDB for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

3D PDB for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

SMILES for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

INCHI for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

Structure for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)

3D Structure for NP0220359 (9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2h,3h,5h,6h,7h-pyrrolo[1,2-c]pyrimidin-3-yl}nonyl (1r,4s,10s)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodeca-5,7-diene-5-carboxylate)