NP-MRD: Showing NP-Card for 3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol (NP0240210)

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Record Information

Version

2.0

Created at

2022-09-06 23:57:40 UTC

Updated at

2022-09-06 23:57:40 UTC

NP-MRD ID

NP0240210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol

Description

3-(Butan-2-yl)-6,12-bis(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol 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. 3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol is found in Halobacillus litoralis. Based on a literature review very few articles have been published on 3-(butan-2-yl)-6,12-bis(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072201572D          

 31 31  0  0  0  0            999 V2000
   -0.5230    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 17  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 24  1  4  0  0  0
 29 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END


  Mrv1652309072201572D          

 31 31  0  0  0  0            999 V2000
   -0.5230    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 17  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 24  1  4  0  0  0
 29 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N4O4/c1-9-15(8)19-23(31)25-16(10-12(2)3)20(28)26-18(14(6)7)22(30)24-17(11-13(4)5)21(29)27-19/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)

> <INCHI_KEY>
AKSOODVGSHGQHA-UHFFFAOYSA-N

> <FORMULA>
C23H42N4O4

> <MOLECULAR_WEIGHT>
438.613

> <EXACT_MASS>
438.320605848

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.85503131538552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-6,12-bis(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol

> <JCHEM_LOGP>
2.8203160829830294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8676395422979226

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9042784345846626

> <JCHEM_PKA_STRONGEST_BASIC>
6.443639804691597

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
121.21579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   3.644   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -3.437   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644  -4.771   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.414  -0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.081  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.415   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415   0.000   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.414   2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.414   4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   30                                                  
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   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₂N₄O₄

Average Mass

438.6130 Da

Monoisotopic Mass

438.32061 Da

IUPAC Name

3-(butan-2-yl)-6,12-bis(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol

Traditional Name

3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C23H42N4O4/c1-9-15(8)19-23(31)25-16(10-12(2)3)20(28)26-18(14(6)7)22(30)24-17(11-13(4)5)21(29)27-19/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)

InChI Key

AKSOODVGSHGQHA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Halobacillus litoralis	LOTUS Database	35616633

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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.82	ChemAxon
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.22 m³·mol⁻¹	ChemAxon
Polarizability	49.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

10479468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21776938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol (NP0240210)

MOL for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

3D MOL for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

3D SDF for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

3D-SDF for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

PDB for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

3D PDB for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

SMILES for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

INCHI for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

Structure for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)

3D Structure for NP0240210 (3-isopropyl-6,12-bis(2-methylpropyl)-9-(sec-butyl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol)