NP-MRD: Showing NP-Card for Neuromedin C (NP0339149)

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Record Information

Version

2.0

Created at

2024-09-11 19:54:56 UTC

Updated at

2024-09-11 19:54:56 UTC

NP-MRD ID

NP0339149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neuromedin C

Description

Neuromedin C, also known as NMC peptide or GRP (18-27), belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neuromedin C is a very strong basic compound (based on its pKa). Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats. Neuromedin c is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effect.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 79 82  0  0  1  0            999 V2000
   20.4716   -8.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7179   -9.2461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7918  -11.2226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0381  -11.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9519  -12.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6194  -12.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1982  -12.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1120  -13.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102016482D          

 79 82  0  0  1  0            999 V2000
   20.4716   -8.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7179   -9.2461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 77  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 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
 40 51  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  2  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 61  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1

> <INCHI_KEY>
RWBLWXCGQLZKLK-FHOLMIEWSA-N

> <FORMULA>
C50H73N17O11S

> <MOLECULAR_WEIGHT>
1120.287

> <EXACT_MASS>
1119.539616953

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
112.79649326068994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-5.794173791333335

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.884860108284546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.500157301037667

> <JCHEM_PKA_STRONGEST_BASIC>
7.903145094157249

> <JCHEM_POLAR_SURFACE_AREA>
447.24999999999983

> <JCHEM_REFRACTIVITY>
287.45270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide

> <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      38.214 -16.633   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      36.807 -17.259   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      36.646 -18.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.239 -19.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.078 -20.949   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      33.671 -21.575   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      33.510 -23.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      34.756 -24.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.103 -23.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.942 -25.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.188 -26.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.595 -25.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.027 -27.702   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.857 -22.828   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      29.451 -23.454   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.290 -24.986   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.205 -22.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.366 -21.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.773 -20.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.093 -18.885   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      31.624 -18.724   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      32.251 -20.131   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      31.106 -21.161   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      26.798 -23.176   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.032 -22.679   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.653 -21.186   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.930 -23.754   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      24.310 -25.246   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      23.207 -26.321   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.587 -27.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.725 -25.904   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      20.622 -26.979   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      19.139 -26.562   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.760 -25.070   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.037 -27.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.555 -27.220   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.417 -29.130   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.314 -30.205   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.694 -31.697   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.832 -29.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.729 -30.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.109 -32.355   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.125 -33.540   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      14.947 -34.842   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      16.440 -34.462   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.721 -35.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.102 -34.635   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.201 -33.098   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.921 -32.243   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.540 -32.925   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      15.452 -28.295   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.970 -27.878   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.867 -28.953   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.590 -26.385   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.692 -25.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.312 -23.818   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.297 -22.633   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      14.474 -21.331   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      12.982 -21.711   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      12.882 -23.248   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      12.107 -25.968   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      11.005 -27.043   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.385 -28.536   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.522 -26.626   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.143 -25.134   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.245 -24.058   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      11.728 -24.476   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0       9.865 -22.566   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0       8.420 -27.701   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       6.937 -27.284   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.558 -25.791   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.835 -28.359   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       4.352 -27.942   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      21.345 -24.412   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.447 -23.337   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      19.862 -23.995   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      36.324 -21.854   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      37.731 -21.228   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      36.163 -23.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   77                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22                                                       
CONECT   24   17   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   74                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   42   45   49                                                  
CONECT   51   40   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   56   59                                                       
CONECT   61   54   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   31   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77    5   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

View in JSmol

Synonyms

Value	Source
NMC	HMDB
GRP (18-27)	HMDB
Canine gastrin-releasing peptide 10	HMDB
Gastrin releasing peptide 10	HMDB
GRP-10	HMDB
Bombesin decapeptide	HMDB
Gly-asn-his-TRP-ala-val-gly-his-leu-met-NH2	HMDB
NMC Peptide	HMDB
Gastrin releasing peptide (18-27)	HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidic acid	Generator
Neuromedin C	MeSH

Chemical Formula

C₅₀H₇₃N₁₇O₁₁S

Average Mass

1120.2870 Da

Monoisotopic Mass

1119.53962 Da

IUPAC Name

(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide

Traditional Name

(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide

CAS Registry Number

Not Available

SMILES

CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O

InChI Identifier

InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1

InChI Key

RWBLWXCGQLZKLK-FHOLMIEWSA-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 polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Histidine or derivatives
Leucine or derivatives
Asparagine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Fatty acyl
Fatty amide
Substituted pyrrole
N-acyl-amine
Azole
Heteroaromatic compound
Imidazole
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Dialkylthioether
Carboxylic acid derivative
Sulfenyl compound
Thioether
Organic nitrogen compound
Amine
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	0.17	ALOGPS
logP	-5.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	447.25 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	287.45 m³·mol⁻¹	ChemAxon
Polarizability	112.8 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

HMDB0013020

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029248

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

53481581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neuromedin C (NP0339149)

MOL for NP0339149 (Neuromedin C)

3D MOL for NP0339149 (Neuromedin C)

3D SDF for NP0339149 (Neuromedin C)

3D-SDF for NP0339149 (Neuromedin C)

PDB for NP0339149 (Neuromedin C)

3D PDB for NP0339149 (Neuromedin C)

SMILES for NP0339149 (Neuromedin C)

INCHI for NP0339149 (Neuromedin C)

Structure for NP0339149 (Neuromedin C)

3D Structure for NP0339149 (Neuromedin C)