NP-MRD: Showing NP-Card for n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0296569)

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Record Information

Version

2.0

Created at

2022-09-10 06:13:33 UTC

Updated at

2022-09-10 06:13:33 UTC

NP-MRD ID

NP0296569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

Description

N-[5-benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. N-[5-benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523182D          

 65 67  0  0  0  0            999 V2000
   10.7255   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -7.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831   -5.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9117   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758   -3.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
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 53 56  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
  5 60  1  0  0  0  0
 60 61  2  0  0  0  0
 30 62  1  0  0  0  0
 26 62  1  0  0  0  0
 62 63  2  0  0  0  0
 27 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    8.2036    3.0098   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    4.0420   -0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7969    4.5926    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8146    2.4036    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.5454    1.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8747    0.1885    1.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -0.7042    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191523182D          

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M  END
> <DATABASE_ID>
NP0296569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)64-24(5)32(48-36(54)29(51)21-63-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)

> <INCHI_KEY>
MAPYTJSQLKSZEZ-UHFFFAOYSA-N

> <FORMULA>
C41H65N9O14S

> <MOLECULAR_WEIGHT>
940.08

> <EXACT_MASS>
939.437168983

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
95.17000635555782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[5-benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.0838330909182914

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.169393642612498

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.954565985600568

> <JCHEM_PKA_STRONGEST_BASIC>
11.938092811084621

> <JCHEM_POLAR_SURFACE_AREA>
338.28000000000003

> <JCHEM_REFRACTIVITY>
240.34530000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-benzyl-15-(3-carbamimidamidopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      20.021  -9.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.671  -9.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.354  -9.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.388 -11.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.583 -10.145   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.107 -11.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.012 -12.856   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.567 -11.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.662 -12.856   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.288 -14.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.820 -14.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.446 -15.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.541 -17.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.009 -16.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.383 -15.508   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.091 -10.145   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.309  -9.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.488  -9.350   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.171  -7.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.670  -3.850   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      16.635  -4.789   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.755  -6.324   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.905  -3.918   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.786  -2.383   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.295  -4.582   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.564  -3.711   0.000  0.00  0.00           O+0
HETATM   53  S   UNK     0      21.954  -4.375   0.000  0.00  0.00           S+0
HETATM   54  O   UNK     0      21.290  -5.764   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.618  -2.985   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      23.343  -5.039   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27   62                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   62                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   45   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59    5   61                                                  
CONECT   61   60                                                            
CONECT   62   30   26   63                                                  
CONECT   63   62                                                            
CONECT   64   27   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

View in JSmol

Synonyms

Value	Source
N-[5-Benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidate	Generator
N-[5-Benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidate	Generator
N-[5-Benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₄₁H₆₅N₉O₁₄S

Average Mass

940.0800 Da

Monoisotopic Mass

939.43717 Da

IUPAC Name

(2-{[5-benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy)sulfonic acid

Traditional Name

2-{[5-benzyl-15-(3-carbamimidamidopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O)OC

InChI Identifier

InChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)64-24(5)32(48-36(54)29(51)21-63-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)

InChI Key

MAPYTJSQLKSZEZ-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 dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Fatty alcohol
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
Heteroaromatic compound
Furan
Secondary alcohol
Oxacycle
Ether
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.18	ALOGPS
logP	-1.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	338.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	240.35 m³·mol⁻¹	ChemAxon
Polarizability	95.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

75113732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0296569)

MOL for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D MOL for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D SDF for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D-SDF for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

PDB for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D PDB for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

SMILES for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

INCHI for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

Structure for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D Structure for NP0296569 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)