NP-MRD: Showing NP-Card for 4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid (NP0302071)

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Record Information

Version

2.0

Created at

2022-09-10 15:24:23 UTC

Updated at

2022-09-10 15:24:23 UTC

NP-MRD ID

NP0302071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid

Description

4-{3,12,15,18-Tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-[(1H-imidazol-5-yl)methyl]-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]Icosa-2,11,14-trien-13-yl}butanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 4-{3,12,15,18-Tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-[(1H-imidazol-5-yl)methyl]-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]Icosa-2,11,14-trien-13-yl}butanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512392D          

 48 51  0  0  0  0            999 V2000
    3.9961    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    5.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    6.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    5.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    6.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    6.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546    7.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0531    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8378    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4508    4.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    3.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5385    7.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670    7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    7.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6724    8.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1573    9.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   10.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2373    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9823    9.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164    9.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6879   10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4416   10.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9734   10.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    9.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905    9.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    8.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    8.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    9.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    8.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    7.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    7.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656    7.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6959    9.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834    8.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 27 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
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 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
 36 47  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241512392D          

 48 51  0  0  0  0            999 V2000
    3.9961    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    5.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    6.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    5.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    6.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    6.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546    7.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0531    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8378    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4508    4.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    3.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5385    7.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670    7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    7.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6724    8.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1573    9.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   10.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2373    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9823    9.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164    9.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6879   10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4416   10.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9734   10.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    9.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905    9.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    8.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    8.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    9.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    8.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    7.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    7.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656    7.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6959    9.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834    8.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
 36 47  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0302071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(=N)NCCCC1NC(=O)C(CCCC(O)=O)NC(=O)C(CC2=CNC=N2)N2C(O)CC(NC(=O)C3CCCN3C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)

> <INCHI_KEY>
FOZYKTUSOWWQGR-UHFFFAOYSA-N

> <FORMULA>
C29H42N10O9

> <MOLECULAR_WEIGHT>
674.716

> <EXACT_MASS>
674.313622972

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.30935283382323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-[(1H-imidazol-4-yl)methyl]-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosan-13-yl)butanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-5.862114753339628

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.488369811068669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.625483425419093

> <JCHEM_PKA_STRONGEST_BASIC>
8.674236333770908

> <JCHEM_POLAR_SURFACE_AREA>
279.10999999999996

> <JCHEM_REFRACTIVITY>
173.09390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-(1H-imidazol-4-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosan-13-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.459  12.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.793  11.745   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.793  10.205   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.127  12.515   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.460  11.745   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.460  10.205   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      12.794  12.515   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      14.128  11.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.462  12.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.795  11.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.129  12.515   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      19.463  11.745   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      20.796  12.515   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.635  14.047   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.261  12.039   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.581  10.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.046  10.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.366   8.551   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.830   8.075   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.975   9.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.151   6.569   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      23.405  13.070   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      23.085  14.576   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.579  14.896   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.990  15.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.522  15.661   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.427  16.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.951  18.372   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      27.197  19.277   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      28.443  18.372   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      27.967  16.907   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      23.364  17.229   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      23.684  18.735   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.091  19.362   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.350  19.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.927  18.636   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      19.396  18.475   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.769  17.068   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.800  15.924   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.305  16.592   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.971  17.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.826  16.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.453  14.925   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      16.984  15.086   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      18.129  14.055   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.536  14.682   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.832  17.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.062  16.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
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   15   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   25   33   47                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44   11   46                                                  
CONECT   46   45                                                            
CONECT   47   36   32   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-[(1H-imidazol-5-yl)methyl]-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0,]icosa-2,11,14-trien-13-yl}butanoate	Generator
4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-[(1H-imidazol-5-yl)methyl]-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoate	Generator

Chemical Formula

C₂₉H₄₂N₁₀O₉

Average Mass

674.7160 Da

Monoisotopic Mass

674.31362 Da

IUPAC Name

4-(10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-[(1H-imidazol-4-yl)methyl]-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosan-13-yl)butanoic acid

Traditional Name

4-(10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-(1H-imidazol-4-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosan-13-yl)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(=N)NCCCC1NC(=O)C(CCCC(O)=O)NC(=O)C(CC2=CNC=N2)N2C(O)CC(NC(=O)C3CCCN3C1=O)C2=O

InChI Identifier

InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)

InChI Key

FOZYKTUSOWWQGR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Azole
Imidazole
Heteroaromatic compound
Acetamide
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Alkanolamine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen 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	-1.7	ALOGPS
logP	-5.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	66.31 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

9874649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid (NP0302071)

MOL for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

3D MOL for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

3D SDF for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

3D-SDF for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

PDB for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

3D PDB for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

SMILES for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

INCHI for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

Structure for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)

3D Structure for NP0302071 (4-{3,12,15,18-tetrahydroxy-10-[3-({[(1-hydroxyethylidene)amino]methanimidoyl}amino)propyl]-16-(3h-imidazol-4-ylmethyl)-9,20-dioxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0⁴,⁸]icosa-2,11,14-trien-13-yl}butanoic acid)