NP-MRD: Showing NP-Card for 2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid (NP0217594)

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Record Information

Version

2.0

Created at

2022-09-05 17:59:49 UTC

Updated at

2022-09-05 17:59:49 UTC

NP-MRD ID

NP0217594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid

Description

2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic 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 2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219592D          

 62 64  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  1  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  2  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  2  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  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    6.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    7.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    8.3315    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
    8.9895    8.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623    9.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
   10.4806   11.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6370    8.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    8.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  2  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
   11.5390    7.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152    7.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8137    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6172    6.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4410    6.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8920    5.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7157    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.1870    5.6604    0.0000 O   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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  2  0  0  0  0
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 50 60  1  0  0  0  0
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  5 61  1  0  0  0  0
 61 62  1  4  0  0  0
M  END

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   10.6862    2.1967   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    1.3913   -1.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.4425   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336   -0.6005   -0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.3532    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437   -0.7950    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -0.7281   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.5655   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416    0.8126   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.1752   -1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0880   -0.2514    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.8989    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.9333    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.0220    0.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -0.0059    0.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0140    0.6759   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.1376   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.9489    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5476    0.8102    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -1.1943    0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2429   -2.0921    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.4665   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -4.3107   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -4.3629   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -5.1554   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062   -5.9223   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2178   -6.7222   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7636   -2.5674   -1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -1.5182   -2.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052219592D          

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M  END
> <DATABASE_ID>
NP0217594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CCCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H64N10O9/c1-5-26(2)35-39(58)48-32(22-19-28-17-20-30(54)21-18-28)40(59)53(4)27(3)36(55)49-34(25-29-13-7-6-8-14-29)37(56)46-23-11-9-15-31(38(57)52-35)50-43(62)51-33(41(60)61)16-10-12-24-47-42(44)45/h6-8,13-14,17-18,20-21,26-27,31-35,54H,5,9-12,15-16,19,22-25H2,1-4H3,(H,46,56)(H,48,58)(H,49,55)(H,52,57)(H,60,61)(H4,44,45,47)(H2,50,51,62)/t26-,27+,31-,32+,33?,34+,35+/m1/s1

> <INCHI_KEY>
GMRXPGXBRGYRPO-TXRVHQJBSA-N

> <FORMULA>
C43H64N10O9

> <MOLECULAR_WEIGHT>
865.046

> <EXACT_MASS>
864.485773681

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.52758935271495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.703454652862905

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6736747130072467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.198500929320464

> <JCHEM_PKA_STRONGEST_BASIC>
12.103025707198848

> <JCHEM_POLAR_SURFACE_AREA>
314.72

> <JCHEM_REFRACTIVITY>
242.34340000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic 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  C   UNK     0       7.850  13.224   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.338  12.933   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.329  14.097   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.817  13.806   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       5.834  15.552   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.395  12.933   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.387  14.097   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.907  13.224   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.072  11.181   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.768  12.555   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.926  13.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.622  15.218   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.780  16.508   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.476  17.882   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.634  19.171   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.014  17.966   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.710  19.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.868  20.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.330  20.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.488  21.835   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.184  23.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.722  23.293   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.564  22.003   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      19.856  16.677   0.000  0.00  0.00           N+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  N   UNK     0      21.539  14.098   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      20.002  14.013   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.381  12.808   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.919  12.892   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.685  11.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.223  11.518   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.065  10.229   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.603  10.313   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.299  11.687   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.836  11.771   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.678  10.482   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      30.216  10.566   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.982   9.108   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.445   9.024   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      22.527  10.145   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      21.831   8.771   0.000  0.00  0.00           C+0
HETATM   62  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   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    9   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   33   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   60                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   50   61                                                       
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₆₄N₁₀O₉

Average Mass

865.0460 Da

Monoisotopic Mass

864.48577 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CCCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C43H64N10O9/c1-5-26(2)35-39(58)48-32(22-19-28-17-20-30(54)21-18-28)40(59)53(4)27(3)36(55)49-34(25-29-13-7-6-8-14-29)37(56)46-23-11-9-15-31(38(57)52-35)50-43(62)51-33(41(60)61)16-10-12-24-47-42(44)45/h6-8,13-14,17-18,20-21,26-27,31-35,54H,5,9-12,15-16,19,22-25H2,1-4H3,(H,46,56)(H,48,58)(H,49,55)(H,52,57)(H,60,61)(H4,44,45,47)(H2,50,51,62)/t26-,27+,31-,32+,33?,34+,35+/m1/s1

InChI Key

GMRXPGXBRGYRPO-TXRVHQJBSA-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
Macrolactam
Alpha-amino acid or derivatives
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Isourea
Lactam
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Carboximidic acid derivative
Azacycle
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Imine
Carbonyl group
Organopnictogen compound
Organonitrogen compound
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	3.7	ChemAxon
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.72 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	242.34 m³·mol⁻¹	ChemAxon
Polarizability	92.53 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

146683759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid (NP0217594)

MOL for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

3D MOL for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

3D SDF for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

3D-SDF for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

PDB for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

3D PDB for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

SMILES for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

INCHI for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

Structure for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)

3D Structure for NP0217594 (2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-6-carbamimidamidohexanoic acid)