NP-MRD: Showing NP-Card for Nummularine A (NP0337191)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 09:45:02 UTC

Updated at

2024-09-11 09:45:03 UTC

NP-MRD ID

NP0337191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nummularine A

Description

Nummularine A 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. Nummularine A was first documented in 2021 (PMID: 33919223). Based on a literature review very few articles have been published on Nummularine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312172D          

 47 50  0  0  0  0            999 V2000
    0.3100    5.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    4.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    3.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 27  1  0  0  0  0
 36 17  1  0  0  0  0
 36 33  1  0  0  0  0
 37 27  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39  5  1  0  0  0  0
 39 28  1  0  0  0  0
 40 18  1  0  0  0  0
 40 31  1  0  0  0  0
 40 35  1  0  0  0  0
 41 32  2  0  0  0  0
 42 33  2  0  0  0  0
 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 29  1  0  0  0  0
 30 46  1  0  0  0  0
 46 26  1  0  0  0  0
 38 47  1  0  0  0  0
 33 47  1  0  0  0  0
 23 47  1  0  0  0  0
M  END


  Mrv2104 05262312172D          

 47 50  0  0  0  0            999 V2000
    0.3100    5.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    4.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    3.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 27  1  0  0  0  0
 36 17  1  0  0  0  0
 36 33  1  0  0  0  0
 37 27  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39  5  1  0  0  0  0
 39 28  1  0  0  0  0
 40 18  1  0  0  0  0
 40 31  1  0  0  0  0
 40 35  1  0  0  0  0
 41 32  2  0  0  0  0
 42 33  2  0  0  0  0
 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 29  1  0  0  0  0
 30 46  1  0  0  0  0
 46 26  1  0  0  0  0
 38 47  1  0  0  0  0
 33 47  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/NC1=O

> <INCHI_IDENTIFIER>
InChI=1/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15-

> <INCHI_KEY>
BZZQDUJJXJCFBF-ICFOKQHNNA-N

> <FORMULA>
C36H49N5O6

> <MOLECULAR_WEIGHT>
647.817

> <EXACT_MASS>
647.368284318

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.42413281480238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(13Z)-10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide

> <JCHEM_LOGP>
3.3395618186666645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.281100682307294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.03535136369574

> <JCHEM_PKA_STRONGEST_BASIC>
8.342062851174923

> <JCHEM_POLAR_SURFACE_AREA>
138.09999999999997

> <JCHEM_REFRACTIVITY>
178.90500000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(13Z)-16-methoxy-8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.579  10.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.085   5.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.617   4.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.608  10.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.699  -2.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.319   3.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.577   8.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.796  -6.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.819  -5.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.288  -6.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.334  -3.906   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.197  -4.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.921   1.788   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.387   2.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.099   6.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.583   1.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.112   7.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.052   1.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.623   2.562   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.341  -2.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.103   4.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.108   4.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.092   9.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.826  -3.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.569   4.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.779   2.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.115   2.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.168  -1.823   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.711   3.765   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.893   3.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.555   4.129   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.653  -0.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.608   8.345   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.352   5.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.092   3.402   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.595   7.163   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -0.630   0.789   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.596   6.646   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -2.191  -2.974   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       1.417   3.091   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -3.161  -0.051   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.138   9.791   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.956   6.389   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.577   4.864   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.177   4.238   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.365   2.382   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.090   8.081   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   39                                                            
CONECT    6   45                                                            
CONECT    7    1   23                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   24                                                       
CONECT   12   10   24                                                       
CONECT   13   14   26                                                       
CONECT   14   13   29                                                       
CONECT   15   17   25                                                       
CONECT   16   18   30                                                       
CONECT   17   15   36                                                       
CONECT   18   16   40                                                       
CONECT   19   22   27                                                       
CONECT   20   24   28                                                       
CONECT   21   25   26                                                       
CONECT   22    2    3   19                                                  
CONECT   23    4    7   47                                                  
CONECT   24   11   12   20                                                  
CONECT   25   15   21   29                                                  
CONECT   26   13   21   46                                                  
CONECT   27   19   35   37                                                  
CONECT   28   20   32   39                                                  
CONECT   29   14   25   45                                                  
CONECT   30   16   31   46                                                  
CONECT   31   30   34   40                                                  
CONECT   32   28   37   41                                                  
CONECT   33   36   42   47                                                  
CONECT   34   31   38   43                                                  
CONECT   35   27   40   44                                                  
CONECT   36   17   33                                                       
CONECT   37   27   32                                                       
CONECT   38   34   47                                                       
CONECT   39    5   28                                                       
CONECT   40   18   31   35                                                  
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45    6   29                                                       
CONECT   46   30   26                                                       
CONECT   47   38   33   23                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉N₅O₆

Average Mass

647.8170 Da

Monoisotopic Mass

647.36828 Da

IUPAC Name

N-{1-[(13Z)-10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide

Traditional Name

N-{1-[(13Z)-16-methoxy-8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/NC1=O

InChI Identifier

InChI=1/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15-

InChI Key

BZZQDUJJXJCFBF-ICFOKQHNNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Secondary aliphatic amine
Oxacycle
Secondary amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
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	3.34	ChemAxon
pKa (Strongest Acidic)	11.04	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.1 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.9 m³·mol⁻¹	ChemAxon
Polarizability	70.42 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng C, Song B, Guo Q, Zheng J, Li F, Duan Y, Peng C: Alterations of the Muscular Fatty Acid Composition and Serum Metabolome in Bama Xiang Mini-Pigs Exposed to Dietary Beta-Hydroxy Beta-Methyl Butyrate. Animals (Basel). 2021 Apr 21;11(5):1190. doi: 10.3390/ani11051190. [PubMed:33919223 ]

Showing NP-Card for Nummularine A (NP0337191)

MOL for NP0337191 (Nummularine A)

3D MOL for NP0337191 (Nummularine A)

3D SDF for NP0337191 (Nummularine A)

3D-SDF for NP0337191 (Nummularine A)

PDB for NP0337191 (Nummularine A)

3D PDB for NP0337191 (Nummularine A)

SMILES for NP0337191 (Nummularine A)

INCHI for NP0337191 (Nummularine A)

Structure for NP0337191 (Nummularine A)

3D Structure for NP0337191 (Nummularine A)