NP-MRD: Showing NP-Card for 3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0329940)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 14:49:16 UTC

Updated at

2022-09-12 14:49:16 UTC

NP-MRD ID

NP0329940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

Description

3-(4-Aminobutyl)-12-benzyl-6,9,18,24-tetrakis(butan-2-yl)-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis(butan-2-yl)-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216492D          

 65 66  0  0  0  0            999 V2000
    2.0802  -11.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771  -11.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906  -10.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072  -10.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -9.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -9.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -9.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -8.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -8.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -7.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -7.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -6.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -5.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -5.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -6.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -5.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -4.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -4.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -5.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -3.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -5.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -7.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -7.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -8.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -9.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -9.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -8.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -7.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -8.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -8.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -9.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164  -10.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -11.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -12.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -9.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103  -10.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 14  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 22  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 39  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 55 47  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 63 58  1  4  0  0  0
 63 64  2  0  0  0  0
  5 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
    1.7188    5.8014    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    4.6153    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    3.4335    0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8979    3.8658    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.8590   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8503    2.7608   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    2.6794   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.6235   -2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    3.6529   -0.9814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5496    4.6082   -2.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9287    3.8875   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    5.5686   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    6.4149   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.1207   -0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.2748   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.1928   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.3255    0.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4017    1.0224    2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    2.1994    2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    2.8156    2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    3.9442    3.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    4.4588    4.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    3.8319    4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    2.7173    3.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    0.2068    0.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -0.7642   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.6831   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.1278   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8957   -0.6305   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.8952   -2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -2.3154   -3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.2762   -4.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.4139   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -3.5340   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -3.8658   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -4.7328   -0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9194   -5.3737    1.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4793   -4.6123    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -6.8282    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -7.4928    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -4.7355   -0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -4.7207   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -4.9622   -1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.4666    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0415   -5.6569    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -3.2992    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.3054    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.0385    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.0533    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3359   -3.2121   -0.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7586   -2.7719   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -3.1488   -2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -4.2299   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -1.7429    1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.7799    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189   -1.0545    2.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    0.5967    0.9670 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8566    1.0298    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    1.0893    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.6159    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240    1.6775    2.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    2.1754    2.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.9497   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.6273   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.2143   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    5.5657   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    6.4052    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    6.4137    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    4.9535    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    4.2722    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    2.6872    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    3.4047    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    4.9884    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    3.6487   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    3.6759   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.4700   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    4.3233   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    5.2126   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    4.6184   -4.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    3.2973   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    3.2727   -3.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    5.0559   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    6.2515   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    6.6561   -3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    7.3236   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    5.8758   -4.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    3.0601   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    1.9250    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.5839    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.3253    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    2.4641    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    4.4291    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    5.3420    5.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    4.2724    5.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    2.2223    3.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -1.4088   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.4245   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.4917   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -0.9087   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.3459   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789   -2.6053   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -2.4470   -4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -3.0017   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5630   -4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.0505   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    0.1557   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -3.7669    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -5.5229   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -5.3468    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -4.7946    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -4.9954    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -3.5186    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -7.2913    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -7.0287    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -6.7496    3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -7.8936    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -8.3294    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -5.9605   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -4.5921    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -5.7296   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -6.5435    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -5.4834    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.2942    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.1553   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254   -4.1616   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.8038   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.6997   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -3.3351   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -3.0374   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.1458   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -3.7545   -4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -4.8515   -2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -4.8493   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.9071    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.1932    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    1.9504    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    0.2518    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754    1.7673    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685    0.1112    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    2.5986    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    0.9183    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477    2.3166    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366    0.6518    3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8950    1.3760    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    2.8369    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.4231   -2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 37  1  0
 37 38  1  0
 37 36  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 49 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 57 63  1  0
 63 64  2  0
 64 65  1  0
 64  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 34 36  1  0
 24 19  1  0
 40115  1  0
 40116  1  0
 40117  1  0
 39113  1  0
 39114  1  0
 37109  1  6
 38110  1  0
 38111  1  0
 38112  1  0
 36108  1  6
 43118  1  0
 44119  1  1
 45120  1  0
 45121  1  0
 45122  1  0
 48123  1  0
 49124  1  6
 56134  1  0
 57135  1  1
 58136  1  0
 58137  1  0
 59138  1  0
 59139  1  0
 60140  1  0
 60141  1  0
 61142  1  0
 61143  1  0
 62144  1  0
 62145  1  0
 65146  1  0
  5 75  1  6
  8 76  1  0
  9 77  1  1
 16 87  1  0
 17 88  1  1
 18 89  1  0
 18 90  1  0
 20 91  1  0
 21 92  1  0
 22 93  1  0
 23 94  1  0
 24 95  1  0
 27 96  1  0
 28 97  1  1
 29 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 32106  1  0
 35107  1  0
 10 78  1  1
 11 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 13 86  1  0
  3 71  1  1
  4 72  1  0
  4 73  1  0
  4 74  1  0
  2 69  1  0
  2 70  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
 50125  1  1
 51126  1  0
 51127  1  0
 51128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 53132  1  0
 53133  1  0
M  END


  Mrv1652309122216492D          

 65 66  0  0  0  0            999 V2000
    2.0802  -11.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771  -11.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906  -10.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072  -10.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -9.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -9.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -9.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -8.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -8.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -7.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -7.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -6.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -5.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -5.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -6.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -5.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -4.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -4.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -5.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -3.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -5.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -7.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -7.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -8.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -9.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -9.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -8.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -7.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -8.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -8.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -9.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164  -10.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -11.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -12.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -9.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103  -10.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 14  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 22  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 39  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 55 47  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 63 58  1  4  0  0  0
 63 64  2  0  0  0  0
  5 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(C)N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N=C1O)C(C)CC)C(C)CC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-38(29(8)13-2)47(64)53-35(25-27(5)6)43(60)52-36(26-33-21-17-16-18-22-33)44(61)56-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(42(59)55-37)23-19-20-24-49/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)

> <INCHI_KEY>
ARNLSFQSZWTPRF-UHFFFAOYSA-N

> <FORMULA>
C48H81N9O8

> <MOLECULAR_WEIGHT>
912.231

> <EXACT_MASS>
911.620810604

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.01444601336046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis(butan-2-yl)-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <JCHEM_LOGP>
10.371472418333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4161054796328023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0090310914311518

> <JCHEM_POLAR_SURFACE_AREA>
286.73999999999995

> <JCHEM_REFRACTIVITY>
252.54400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.883 -21.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.371 -21.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.769 -19.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.257 -19.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680 -18.699   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.079 -17.211   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.619 -17.211   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.389 -18.545   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.389 -15.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.929 -15.878   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.619 -14.544   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.708 -13.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.195 -13.854   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.309 -11.968   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.398 -10.879   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.999  -9.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.886 -11.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.975 -10.188   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.822 -11.569   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.822 -10.029   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.155  -9.259   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.488  -9.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.488  -7.719   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.822  -6.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.155  -7.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.489  -6.949   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.823  -7.719   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.154 -10.029   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.065  -8.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.464  -7.452   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.578  -9.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.511  -8.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.999  -8.648   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.113  -6.762   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.375  -6.364   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.179 -10.826   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.361 -10.826   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.131  -9.492   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.131 -12.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.671 -12.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.441 -13.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.441 -10.826   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.671  -9.492   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.361 -13.493   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.450 -14.582   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.937 -14.184   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.051 -16.070   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.140 -17.159   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.628 -16.760   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.717 -17.849   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.204 -17.451   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.603 -15.963   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.514 -14.874   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.026 -15.273   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -0.564 -16.468   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -0.564 -18.008   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.897 -18.778   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.770 -18.778   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.770 -20.318   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.564 -21.088   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.564 -22.628   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.897 -20.318   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       2.104 -18.008   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       3.193 -19.097   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.794 -20.585   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   22   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   47   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64                                                       
CONECT   64   63    5   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₁N₉O₈

Average Mass

912.2310 Da

Monoisotopic Mass

911.62081 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(C)N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N=C1O)C(C)CC)C(C)CC)C(C)CC

InChI Identifier

InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-38(29(8)13-2)47(64)53-35(25-27(5)6)43(60)52-36(26-33-21-17-16-18-22-33)44(61)56-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(42(59)55-37)23-19-20-24-49/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)

InChI Key

ARNLSFQSZWTPRF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163061954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0329940)

MOL for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D MOL for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D SDF for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D-SDF for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

PDB for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D PDB for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

SMILES for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

INCHI for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

Structure for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D Structure for NP0329940 (3-(4-aminobutyl)-12-benzyl-21-methyl-15-(2-methylpropyl)-6,9,18,24-tetrakis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)