Np mrd loader

Showing NP-Card for 1,1'-Ethylidenebistryptophan (NP0338344)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:59:57 UTC
Updated at2024-09-11 14:59:57 UTC
NP-MRD IDNP0338344
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1'-Ethylidenebistryptophan
Description Based on a literature review very few articles have been published on 1,1'-Ethylidenebistryptophan.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338344 (1,1'-Ethylidenebistryptophan)


  Mrv2104 05262317322D          

 32 35  0  0  0  0            999 V2000
   -2.0156    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  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
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
Download

3D MOL for NP0338344 (1,1'-Ethylidenebistryptophan)

Download
3D SDF for NP0338344 (1,1'-Ethylidenebistryptophan)

  Mrv2104 05262317322D          

 32 35  0  0  0  0            999 V2000
   -2.0156    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  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
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
DETVQFQGSVEQBH-UHFFFAOYNA-N

> <FORMULA>
C24H26N4O4

> <MOLECULAR_WEIGHT>
434.496

> <EXACT_MASS>
434.195405333

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64462408895993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

> <JCHEM_LOGP>
-1.5557556389216494

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7532025958887263

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.150447102203823

> <JCHEM_PKA_STRONGEST_BASIC>
9.688014282716964

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
119.8818

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)indol-1-yl]ethyl}indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338344 (1,1'-Ethylidenebistryptophan)
Download
PDB for NP0338344 (1,1'-Ethylidenebistryptophan)
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      -3.762   0.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.993  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.489  -0.449   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.333   1.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.731   1.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.467  -2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.441  -3.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.935  -3.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.458  -1.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001   1.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.294   0.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.203  -0.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.734  -0.351   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.579  -1.927   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -8.642  -1.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.358   1.057   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.335   1.083   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.001   3.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.497  -0.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.006  -0.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.773   0.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.741   1.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.466  -1.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.943  -3.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.454  -3.389   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.485  -2.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.302   0.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.208  -0.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.739  -0.362   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.582  -1.927   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       8.363   1.047   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.642  -1.606   0.000  0.00  0.00           O+0
CONECT    1    2    5   11                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    1    4                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    3    8                                                       
CONECT   10    4   17   18                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   19   22                                                  
CONECT   18   10                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   17   21                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   20   25                                                       
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0338344 (1,1'-Ethylidenebistryptophan)
Download
SMILES for NP0338344 (1,1'-Ethylidenebistryptophan)
CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2
Download
INCHI for NP0338344 (1,1'-Ethylidenebistryptophan)
InChI=1/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC24H26N4O4
Average Mass434.4960 Da
Monoisotopic Mass434.19541 Da
IUPAC Name2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid
Traditional Name2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)indol-1-yl]ethyl}indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2
InChI Identifier
InChI=1/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)
InChI KeyDETVQFQGSVEQBH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.6ChemAxon
pKa (Strongest Acidic)2.15ChemAxon
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area136.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity119.88 m³·mol⁻¹ChemAxon
Polarizability45.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 ReferencesNot Available