Np mrd loader

Showing NP-Card for Pentigetide (NP0338574)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 16:08:21 UTC
Updated at2024-09-11 16:08:21 UTC
NP-MRD IDNP0338574
Secondary Accession NumbersNone
Natural Product Identification
Common NamePentigetide
Description Pentigetide was first documented in 1991 (PMID: 1952297). Based on a literature review very few articles have been published on Pentigetide (PMID: 1903616).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338574 (Pentigetide)


  Mrv2104 05262318402D          

 41 41  0  0  0  0            999 V2000
    5.1735    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -5.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6794   -2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4093   -5.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0430   -7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -5.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -5.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -6.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -6.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -8.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 10 23  1  6  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 11 27  1  6  0  0  0
 27 19  2  0  0  0  0
 12 28  1  1  0  0  0
 28 18  2  0  0  0  0
 13 29  1  6  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 16  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 39 20  2  0  0  0  0
 40 21  2  0  0  0  0
 41 21  1  0  0  0  0
M  END
Download

3D MOL for NP0338574 (Pentigetide)

Download
3D SDF for NP0338574 (Pentigetide)

  Mrv2104 05262318402D          

 41 41  0  0  0  0            999 V2000
    5.1735    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -5.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6794   -2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4093   -5.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0430   -7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -5.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -5.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -6.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -6.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -8.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 10 23  1  6  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 11 27  1  6  0  0  0
 27 19  2  0  0  0  0
 12 28  1  1  0  0  0
 28 18  2  0  0  0  0
 13 29  1  6  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 16  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 39 20  2  0  0  0  0
 40 21  2  0  0  0  0
 41 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/s2

> <INCHI_KEY>
KQDIGHIVUUADBZ-JQXIRTQVNA-N

> <FORMULA>
C22H36N8O11

> <MOLECULAR_WEIGHT>
588.575

> <EXACT_MASS>
588.250354011

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.41770287557316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-7.520792011979491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.978507971390038

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.481157626069723

> <JCHEM_PKA_STRONGEST_BASIC>
12.043246687743363

> <JCHEM_POLAR_SURFACE_AREA>
338.13

> <JCHEM_REFRACTIVITY>
145.9814000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338574 (Pentigetide)
Download
PDB for NP0338574 (Pentigetide)
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       9.657   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.760  -6.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.236  -4.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.991   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.220  -6.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.802 -12.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.670  -4.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.095  -9.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.123 -10.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.323   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.135  -5.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.631  -9.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.990  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.947 -13.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.526  -5.864   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.022  -9.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.311  -7.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.990  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.279  -4.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.324   0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.587 -10.462   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.658   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      10.991   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.324   2.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       8.323  -1.540   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.455  -6.816   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       1.486 -10.383   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.744  -4.755   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       4.416 -11.335   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.412 -12.999   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.627 -14.981   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.939  -5.389   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.846  -7.371   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.298  -8.401   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.846  -8.323   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.656  -1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.959  -2.773   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.656   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.990   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   11                                                       
CONECT    4    2   14                                                       
CONECT    5    1   26                                                       
CONECT    6    2   30                                                       
CONECT    7   10   15                                                       
CONECT    8   12   16                                                       
CONECT    9   13   31                                                       
CONECT   10    7   17   23                                                  
CONECT   11    3   21   27                                                  
CONECT   12    8   20   28                                                  
CONECT   13    9   18   29                                                  
CONECT   14    4   19   30                                                  
CONECT   15    7   32   33                                                  
CONECT   16    8   34   35                                                  
CONECT   17   10   29   36                                                  
CONECT   18   13   28   37                                                  
CONECT   19   14   27   38                                                  
CONECT   20   12   30   39                                                  
CONECT   21   11   40   41                                                  
CONECT   22   24   25   26                                                  
CONECT   23   10                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    5   22                                                       
CONECT   27   11   19                                                       
CONECT   28   12   18                                                       
CONECT   29   13   17                                                       
CONECT   30    6   14   20                                                  
CONECT   31    9                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

Download
3D PDB for NP0338574 (Pentigetide)
Download
SMILES for NP0338574 (Pentigetide)
N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O
Download
INCHI for NP0338574 (Pentigetide)
InChI=1/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC22H36N8O11
Average Mass588.5750 Da
Monoisotopic Mass588.25035 Da
IUPAC Name(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/s2
InChI KeyKQDIGHIVUUADBZ-JQXIRTQVNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Aspartic acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Proline or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Alpha-amino acid amide
    • 

  • Serine or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • Pyrrolidine-2-carboxamide
    • 

  • Fatty acyl
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Amino acid
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-7.5ChemAxon
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)12.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area338.13 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity145.98 m³·mol⁻¹ChemAxon
Polarizability56.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mansmann HC Jr, Rosen J, Ziering R, Hampel F, Ratner P, Findlay S, Kniker W, Haddad Z, Daigle A: Pentigetide nasal solution: a multicenter study evaluating efficacy and safety in patients with seasonal allergic rhinitis. Ann Allergy. 1991 Oct;67(4):409-15. [PubMed:1952297  ] 
  2. Kalpaxis JG, Thayer TO: Double-blind trial of pentigetide ophthalmic solution, 0.5%, compared with cromolyn sodium, 4%, ophthalmic solution for allergic conjunctivitis. Ann Allergy. 1991 May;66(5):393-8. [PubMed:1903616  ]