NP-MRD: Showing NP-Card for (2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0205609)

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Record Information

Version

2.0

Created at

2022-09-05 01:33:42 UTC

Updated at

2022-09-05 01:33:42 UTC

NP-MRD ID

NP0205609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid

Description

(2S)-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on (2S)-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203332D          

 64 66  0  0  1  0            999 V2000
    9.8596    3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819    3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506    3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150    4.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7449    4.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    5.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    6.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458    5.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    6.1487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0956    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    6.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    6.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    7.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    7.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    6.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    7.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859    7.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459    5.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187    6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    7.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405    8.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9113   10.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860    9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588   10.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840   11.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   11.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058   12.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296   12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6370    8.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8335    9.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7355    8.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1083    9.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6573    9.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321    9.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3048    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    7.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8137    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4410    6.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7157    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9123    6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633    5.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9905    4.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0682    5.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954    4.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1613    4.0178    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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  5 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   11.7528    1.1054    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1811    3.0747    0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    3.4092   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9658   -1.5848    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052203332D          

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M  END
> <DATABASE_ID>
NP0205609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(O)=NC)N=C(O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N11O9/c1-5-27(2)36-40(60)50-31(22-21-28-15-8-6-9-16-28)37(57)51-33(26-35(56)47-3)41(61)55(4)34(25-29-17-10-7-11-18-29)39(59)48-23-13-12-19-30(38(58)54-36)52-44(64)53-32(42(62)63)20-14-24-49-43(45)46/h6-11,15-18,27,30-34,36H,5,12-14,19-26H2,1-4H3,(H,47,56)(H,48,59)(H,50,60)(H,51,57)(H,54,58)(H,62,63)(H4,45,46,49)(H2,52,53,64)/t27?,30?,31?,32-,33?,34?,36?/m0/s1

> <INCHI_KEY>
XDWBOUNXEIOAEL-JOBQCMDTSA-N

> <FORMULA>
C44H65N11O9

> <MOLECULAR_WEIGHT>
892.072

> <EXACT_MASS>
891.496672717

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.44808786934567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
3.157482167117249

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7024930384088703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.203991090000628

> <JCHEM_PKA_STRONGEST_BASIC>
12.124505125936944

> <JCHEM_POLAR_SURFACE_AREA>
327.08000000000004

> <JCHEM_REFRACTIVITY>
249.03749999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      18.405   6.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.940   5.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.815   7.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.350   7.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.154   8.606   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.068   7.514   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      17.694   8.210   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.324   7.507   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.932   9.731   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.419   9.440   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.411  10.605   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.915  12.060   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.899  10.314   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.891  11.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.378  11.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.370  12.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.858  12.060   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.850  13.224   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.338  12.933   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.329  14.097   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.834  11.478   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.395  12.933   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.387  14.097   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.907  13.224   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.072  11.181   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.768  12.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.926  13.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.622  15.218   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      16.780  16.508   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      17.476  17.882   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.634  19.171   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.014  17.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.710  19.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.868  20.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.330  20.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.488  21.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.184  23.209   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.722  23.293   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.564  22.003   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      19.856  16.677   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      19.160  15.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.393  16.761   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.089  18.135   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.235  15.471   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.773  15.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.469  16.929   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.627  18.219   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      26.007  17.014   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      26.702  18.388   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      21.539  14.098   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      22.381  12.808   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.919  12.892   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.685  11.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.223  11.518   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.065  10.229   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.603  10.313   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.299  11.687   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.836  11.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.678  10.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.982   9.108   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.445   9.024   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      22.527  10.145   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      21.831   8.771   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.701   7.500   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   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   44   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   53   63                                                       
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₄₄H₆₅N₁₁O₉

Average Mass

892.0720 Da

Monoisotopic Mass

891.49667 Da

IUPAC Name

Traditional Name

(2S)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(O)=NC)N=C(O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C44H65N11O9/c1-5-27(2)36-40(60)50-31(22-21-28-15-8-6-9-16-28)37(57)51-33(26-35(56)47-3)41(61)55(4)34(25-29-17-10-7-11-18-29)39(59)48-23-13-12-19-30(38(58)54-36)52-44(64)53-32(42(62)63)20-14-24-49-43(45)46/h6-11,15-18,27,30-34,36H,5,12-14,19-26H2,1-4H3,(H,47,56)(H,48,59)(H,50,60)(H,51,57)(H,54,58)(H,62,63)(H4,45,46,49)(H2,52,53,64)/t27?,30?,31?,32-,33?,34?,36?/m0/s1

InChI Key

XDWBOUNXEIOAEL-JOBQCMDTSA-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Arginine or derivatives
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
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
logP	3.16	ChemAxon
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	327.08 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	249.04 m³·mol⁻¹	ChemAxon
Polarizability	92.45 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

163190890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0205609)

MOL for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0205609 ((2s)-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)