NP-MRD: Showing NP-Card for 3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid (NP0211786)

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Record Information

Version

2.0

Created at

2022-09-05 10:12:42 UTC

Updated at

2022-09-05 10:12:42 UTC

NP-MRD ID

NP0211786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid

Description

3-[2,9,18,21-Tetrahydroxy-20-(2-methylpropyl)-12-oxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]Octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 3-[2,9,18,21-Tetrahydroxy-20-(2-methylpropyl)-12-oxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]Octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507452D          

 45 48  0  0  0  0            999 V2000
    6.2051   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0785    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0159    3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8405    3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9544    5.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161507452D          

 45 48  0  0  0  0            999 V2000
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    8.7325    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196    2.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159    3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8405    3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8203    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    4.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    5.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290    5.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    5.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    6.1840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    5.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    4.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.9055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771   -1.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    4.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    4.3547    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
  2  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
  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  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 42  2  0  0  0  0
 20 42  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(NC(=O)C2=CSC(CNC(=O)C3=CSC(=N3)C(CCC(N)=O)NC1=O)=N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)

> <INCHI_KEY>
ATCVYMAKQRUVDS-UHFFFAOYSA-N

> <FORMULA>
C29H40N8O6S2

> <MOLECULAR_WEIGHT>
660.81

> <EXACT_MASS>
660.251223388

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.7154349000773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.046582957666666314

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.786722427268767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.297983112974176

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7309698938198083

> <JCHEM_POLAR_SURFACE_AREA>
205.58000000000004

> <JCHEM_REFRACTIVITY>
164.85920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[11-isopropyl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.583  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.123  -1.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.913  -2.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.873  -0.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.083   1.154   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.833   2.499   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.359   2.293   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.943   0.868   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.301   3.511   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.836   3.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.201   5.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.947   5.500   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.717   4.936   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.830   6.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.369   6.046   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.464   7.496   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.986   7.928   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.848   9.462   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.107  10.348   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.451  10.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.953  11.567   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      11.413  11.543   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      10.906  10.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.529   9.382   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.437   7.845   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.972   7.369   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.828   8.399   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.652   5.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.342   5.053   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       6.707   3.557   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0       8.256   3.390   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.797   4.832   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.234   2.201   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.693   0.759   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.173   0.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.632  -0.935   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.113  -1.187   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       7.611  -2.125   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      10.753   2.453   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.543   1.131   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.793  -0.214   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      12.192   9.223   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      17.578   8.561   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.212  10.057   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.056   8.129   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40                                                       
CONECT   40   39    5   41                                                  
CONECT   41   40                                                            
CONECT   42   23   20                                                       
CONECT   43   16   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-[2,9,18,21-Tetrahydroxy-20-(2-methylpropyl)-12-oxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1,.0,]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidate	Generator
3-[2,9,18,21-Tetrahydroxy-20-(2-methylpropyl)-12-oxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidate	Generator

Chemical Formula

C₂₉H₄₀N₈O₆S₂

Average Mass

660.8100 Da

Monoisotopic Mass

660.25122 Da

IUPAC Name

3-[20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

Traditional Name

3-[11-isopropyl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C2CCCN2C(=O)C(NC(=O)C2=CSC(CNC(=O)C3=CSC(=N3)C(CCC(N)=O)NC1=O)=N2)C(C)C

InChI Identifier

InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)

InChI Key

ATCVYMAKQRUVDS-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Fatty amide
Fatty acyl
Azole
Pyrrolidine
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.73	ALOGPS
logP	0.047	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.86 m³·mol⁻¹	ChemAxon
Polarizability	67.72 Å³	ChemAxon
Number of Rings	4	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

10416945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid (NP0211786)

MOL for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

3D MOL for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

3D SDF for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

3D-SDF for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

PDB for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

3D PDB for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

SMILES for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

INCHI for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

Structure for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)

3D Structure for NP0211786 (3-[2,9,18,21-tetrahydroxy-11-isopropyl-20-(2-methylpropyl)-12-oxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),2,5(28),7,9,18,21,24(27)-octaen-23-yl]propanimidic acid)