NP-MRD: Showing NP-Card for Kutzneridine A (NP0333069)

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Record Information

Version

2.0

Created at

2024-05-08 20:14:50 UTC

Updated at

2024-10-23 12:35:11 UTC

NP-MRD ID

NP0333069

Natural Product DOI

https://doi.org/10.57994/2368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kutzneridine A

Description

Kutzneridine A belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond. Based on a literature review very few articles have been published on Kutzneridine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01202322512D          

 43 45  0  0  1  0            999 V2000
    0.0091   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9062    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  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
 20 21  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 18 28  2  0  0  0  0
 13 29  2  0  0  0  0
 10 30  2  0  0  0  0
 31  2  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END


  Mrv2104 01202322512D          

 43 45  0  0  1  0            999 V2000
    0.0091   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9062    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  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
 20 21  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 18 28  2  0  0  0  0
 13 29  2  0  0  0  0
 10 30  2  0  0  0  0
 31  2  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C=C\C(=O)NC[C@@H]1NC(=O)CN2C(=O)[C@H](CNC(=O)[C@@H](CC3=CC=C(OC)C=C3)NC1=O)NC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N6O6/c1-5-6-7-8-9-10-11-12-26(38)32-18-24-29(41)35-23(17-21-13-15-22(43-4)16-14-21)28(40)33-19-25-30(42)37(20-27(39)34-24)31(2,3)36-25/h9-16,23-25,36H,5-8,17-20H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)/b10-9+,12-11+/t23-,24+,25+/m1/s1

> <INCHI_KEY>
DSTLIWIMTXLOTQ-NYFAHBQHSA-N

> <FORMULA>
C31H44N6O6

> <MOLECULAR_WEIGHT>
596.729

> <EXACT_MASS>
596.332233161

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67392408545288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-{[(5S,8R,12S)-8-[(4-methoxyphenyl)methyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadecan-5-yl]methyl}deca-2,4-dienamide

> <JCHEM_LOGP>
0.8159243493333321

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.267668157541975

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.668276768266677

> <JCHEM_PKA_STRONGEST_BASIC>
5.323605411796355

> <JCHEM_POLAR_SURFACE_AREA>
157.96999999999997

> <JCHEM_REFRACTIVITY>
163.04379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-{[(5S,8R,12S)-8-[(4-methoxyphenyl)methyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadecan-5-yl]methyl}deca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JAN-23         0                                  
HETATM    1  O   UNK     0       0.017  -3.109   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.261  -0.626   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.230   0.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.692   0.476   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.214   0.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.135  -0.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.705   0.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.714   0.006   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   30                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29   13                                                            
CONECT   30   10                                                            
CONECT   31    2   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   31   42                                                       
CONECT   42   41   15   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₆O₆

Average Mass

596.7290 Da

Monoisotopic Mass

596.33223 Da

IUPAC Name

(2E,4E)-N-{[(5S,8R,12S)-8-[(4-methoxyphenyl)methyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadecan-5-yl]methyl}deca-2,4-dienamide

Traditional Name

(2E,4E)-N-{[(5S,8R,12S)-8-[(4-methoxyphenyl)methyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadecan-5-yl]methyl}deca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C=C\C(=O)NC[C@@H]1NC(=O)CN2C(=O)[C@H](CNC(=O)[C@@H](CC3=CC=C(OC)C=C3)NC1=O)NC2(C)C

InChI Identifier

InChI=1S/C31H44N6O6/c1-5-6-7-8-9-10-11-12-26(38)32-18-24-29(41)35-23(17-21-13-15-22(43-4)16-14-21)28(40)33-19-25-30(42)37(20-27(39)34-24)31(2,3)36-25/h9-16,23-25,36H,5-8,17-20H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)/b10-9+,12-11+/t23-,24+,25+/m1/s1

InChI Key

DSTLIWIMTXLOTQ-NYFAHBQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	javier.ortiz@medinaandalucia.es	Fundacion MEDINA	Francisco Javier Ortiz-López	2024-05-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. CA-103260		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as peptoid-peptide hybrids. These are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Peptoid-peptide hybrids

Direct Parent

Peptoid-peptide hybrids

Alternative Parents

Substituents

Peptoid/peptide hybrid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
N-acyl-amine
Imidazolidinone
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Imidazolidine
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	0.82	ChemAxon
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	5.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	157.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.04 m³·mol⁻¹	ChemAxon
Polarizability	65.67 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kutzneridine A (NP0333069)

MOL for NP0333069 (Kutzneridine A)

3D MOL for NP0333069 (Kutzneridine A)

3D SDF for NP0333069 (Kutzneridine A)

3D-SDF for NP0333069 (Kutzneridine A)

PDB for NP0333069 (Kutzneridine A)

3D PDB for NP0333069 (Kutzneridine A)

SMILES for NP0333069 (Kutzneridine A)

INCHI for NP0333069 (Kutzneridine A)

Structure for NP0333069 (Kutzneridine A)

3D Structure for NP0333069 (Kutzneridine A)