NP-MRD: Showing NP-Card for Neuromedin N (NP0339151)

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Record Information

Version

2.0

Created at

2024-09-11 19:55:29 UTC

Updated at

2024-09-11 19:55:29 UTC

NP-MRD ID

NP0339151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neuromedin N

Description

Neuromedin N, also known as NN, 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. Neuromedin N is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effects. Neuromedin N is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 44 45  0  0  1  0            999 V2000
   13.4621  -14.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -15.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691  -16.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2261  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -21.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -14.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0611  -18.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7736  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -18.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235  -21.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9486  -16.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511  -15.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4736  -19.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -17.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -21.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -18.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -20.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -19.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130  -16.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2486  -19.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -17.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -21.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540  -16.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -20.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -21.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 22  1  0  0  0  0
 15 37  1  0  0  0  0
 24 16  1  1  0  0  0
 16 18  1  0  0  0  0
 23 17  1  1  0  0  0
 17 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 34  1  0  0  0  0
 23 28  1  0  0  0  0
 24 35  1  0  0  0  0
 24 32  1  0  0  0  0
 25 37  1  0  0  0  0
 25 29  1  1  0  0  0
 26 33  1  6  0  0  0
 26 31  1  0  0  0  0
 27 36  1  1  0  0  0
 27 30  1  0  0  0  0
 28 39  2  0  0  0  0
 28 36  1  0  0  0  0
 29 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 41  2  0  0  0  0
 30 35  1  0  0  0  0
 31 42  2  0  0  0  0
 31 37  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END


  Mrv1652303102016482D          

 44 45  0  0  1  0            999 V2000
   13.4621  -14.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -15.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691  -16.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2261  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -21.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -14.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0611  -18.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7736  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -18.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235  -21.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9486  -16.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511  -15.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4736  -19.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -17.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -21.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -18.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -20.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -19.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130  -16.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2486  -19.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -17.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -21.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540  -16.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -20.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -21.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 22  1  0  0  0  0
 15 37  1  0  0  0  0
 24 16  1  1  0  0  0
 16 18  1  0  0  0  0
 23 17  1  1  0  0  0
 17 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 34  1  0  0  0  0
 23 28  1  0  0  0  0
 24 35  1  0  0  0  0
 24 32  1  0  0  0  0
 25 37  1  0  0  0  0
 25 29  1  1  0  0  0
 26 33  1  6  0  0  0
 26 31  1  0  0  0  0
 27 36  1  1  0  0  0
 27 30  1  0  0  0  0
 28 39  2  0  0  0  0
 28 36  1  0  0  0  0
 29 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 41  2  0  0  0  0
 30 35  1  0  0  0  0
 31 42  2  0  0  0  0
 31 37  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
NSLIVCMCAULZET-WFJLUAAKSA-N

> <FORMULA>
C32H51N5O7

> <MOLECULAR_WEIGHT>
617.7766

> <EXACT_MASS>
617.378849011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5532432565212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.5545012354109198

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.523758818892826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8129407988176123

> <JCHEM_PKA_STRONGEST_BASIC>
8.177482748176153

> <JCHEM_POLAR_SURFACE_AREA>
191.15999999999997

> <JCHEM_REFRACTIVITY>
164.84270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      25.129 -26.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.471 -36.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.931 -42.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.241 -43.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.117 -25.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.551 -34.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.099 -27.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.241 -35.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.022 -29.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.702 -31.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.481 -35.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.481 -38.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.021 -35.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.021 -38.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.689 -28.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.241 -40.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.171 -36.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.471 -42.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.593 -27.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.781 -35.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.711 -36.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.791 -36.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.401 -35.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.471 -39.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.171 -31.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.562 -28.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.551 -36.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.861 -35.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.401 -32.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.781 -38.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.038 -29.656   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.931 -39.385   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      20.056 -27.871   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      24.171 -34.050   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      17.241 -38.051   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      21.091 -36.718   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      23.544 -29.976   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      30.331 -36.718   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.091 -34.050   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      21.861 -32.717   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.551 -39.385   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.007 -30.800   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.161 -38.051   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.161 -40.719   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9   15   10                                                       
CONECT   10    9   25                                                       
CONECT   11   21   13                                                       
CONECT   12   14   21                                                       
CONECT   13   11   22                                                       
CONECT   14   12   22                                                       
CONECT   15    9   37                                                       
CONECT   16   24   18                                                       
CONECT   17   23   21                                                       
CONECT   18    3    4   16                                                  
CONECT   19    5    7   26                                                  
CONECT   20    6    8   27                                                  
CONECT   21   11   12   17                                                  
CONECT   22   13   14   38                                                  
CONECT   23   17   34   28                                                  
CONECT   24   16   35   32                                                  
CONECT   25   10   37   29                                                  
CONECT   26   19   33   31                                                  
CONECT   27   20   36   30                                                  
CONECT   28   23   39   36                                                  
CONECT   29   25   40   34                                                  
CONECT   30   27   41   35                                                  
CONECT   31   26   42   37                                                  
CONECT   32   24   43   44                                                  
CONECT   33   26                                                            
CONECT   34   23   29                                                       
CONECT   35   24   30                                                       
CONECT   36   27   28                                                       
CONECT   37   15   25   31                                                  
CONECT   38   22                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
NN	HMDB
(2S)-2-{[(2R,3R)-2-{[(2S)-2-({[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoate	Generator

Chemical Formula

C₃₂H₅₁N₅O₇

Average Mass

617.7766 Da

Monoisotopic Mass

617.37885 Da

IUPAC Name

(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1

InChI Key

NSLIVCMCAULZET-WFJLUAAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.11	ALOGPS
logP	0.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	164.84 m³·mol⁻¹	ChemAxon
Polarizability	66.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029250

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neuromedin N

METLIN ID

Not Available

PubChem Compound

53481583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neuromedin N (NP0339151)

MOL for NP0339151 (Neuromedin N)

3D MOL for NP0339151 (Neuromedin N)

3D SDF for NP0339151 (Neuromedin N)

3D-SDF for NP0339151 (Neuromedin N)

PDB for NP0339151 (Neuromedin N)

3D PDB for NP0339151 (Neuromedin N)

SMILES for NP0339151 (Neuromedin N)

INCHI for NP0339151 (Neuromedin N)

Structure for NP0339151 (Neuromedin N)

3D Structure for NP0339151 (Neuromedin N)