NP-MRD: Showing NP-Card for n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid (NP0258901)

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Record Information

Version

2.0

Created at

2022-09-08 00:34:55 UTC

Updated at

2022-09-08 00:34:55 UTC

NP-MRD ID

NP0258901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid

Description

N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid is found in Amathia convoluta. N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501492D          

 28 28  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    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
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 Br  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.2672    0.8095   -3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    1.8230   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    1.5866   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519    0.3927   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.1620    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -1.1275    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.0185    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.6023    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.6456   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1985    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -1.3466    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -0.7654    2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.1062    1.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -0.7627    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.9971    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0087   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4511    0.6446    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    1.4758   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.6279   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.7688   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.8867   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -2.0122   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.2390   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031    1.1539    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    0.8601    3.4002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747    2.3447    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    2.5811   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    4.2369   -0.9974 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    1.0516   -4.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    0.6784   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254   -0.1830   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189   -0.3999   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385   -1.5127    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -1.8845    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -2.0186    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3363    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.7178   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.6079    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -1.4950   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    0.2592    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    0.5580    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.8345    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.0949    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -1.5768    3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.0452    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.9181    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.7618   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    1.2929    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.1487    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    1.9849    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    3.3223   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    3.1062   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    2.1656   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -0.0309   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    1.5225   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.4174   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -2.0412    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -2.0106   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -2.9335   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.4131   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4673   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -2.1770   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989    3.1225    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
  5 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
M  END


  Mrv1533004261501492D          

 28 28  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    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
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 Br  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCN(C)CCCNC(=O)C(CC(C)C)N(C)C)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H35Br2N3O2/c1-15(2)12-19(25(3)4)21(27)24-9-7-10-26(5)11-8-16-13-20(28-6)18(23)14-17(16)22/h13-15,19H,7-12H2,1-6H3,(H,24,27)

> <INCHI_KEY>
WSINMRVTQXDHFJ-UHFFFAOYSA-N

> <FORMULA>
C21H35Br2N3O2

> <MOLECULAR_WEIGHT>
521.338

> <EXACT_MASS>
519.109603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.48524636072131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.379333193333332

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.271478931880537

> <JCHEM_PKA_STRONGEST_BASIC>
9.053389846194646

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
124.92

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      -4.001   0.770   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -6.668   5.390   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidate	Generator

Chemical Formula

C₂₁H₃₅Br₂N₃O₂

Average Mass

521.3380 Da

Monoisotopic Mass

519.10960 Da

IUPAC Name

N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanamide

Traditional Name

N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

COC1=CC(CCN(C)CCCNC(=O)C(CC(C)C)N(C)C)=C(Br)C=C1Br

InChI Identifier

InChI=1S/C21H35Br2N3O2/c1-15(2)12-19(25(3)4)21(27)24-9-7-10-26(5)11-8-16-13-20(28-6)18(23)14-17(16)22/h13-15,19H,7-12H2,1-6H3,(H,24,27)

InChI Key

WSINMRVTQXDHFJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amathia convoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid amide
Phenethylamine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Fatty acyl
Benzenoid
Aryl bromide
Aryl halide
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Ether
Amine
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	4.21	ALOGPS
logP	4.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.81 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	124.92 m³·mol⁻¹	ChemAxon
Polarizability	50.49 Å³	ChemAxon
Number of Rings	1	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

10673561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid (NP0258901)

MOL for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for NP0258901 (n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)-4-methylpentanimidic acid)