NP-MRD: Showing NP-Card for 4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid (NP0269854)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 15:28:05 UTC

Updated at

2022-09-08 15:28:05 UTC

NP-MRD ID

NP0269854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid

Description

4,4,4-Trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid is found in Lamellodysidea herbacea. 4,4,4-Trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504042D          

 29 29  0  0  0  0            999 V2000
   -1.9448    5.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    5.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    3.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.6527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.6527    0.0000 Cl  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    6.8807    0.3405    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -0.6557    1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -0.3486    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.5719    2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6270    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.4265    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.3431    0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.6426    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.6188   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.1090    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0403    1.4220   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    1.3316   -2.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8518    0.5890   -2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.7885   -2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    2.8645   -4.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    3.5514   -1.5798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    3.5415   -2.0718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.6285   -0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.4600    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.3152    1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.1926   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -0.7457    0.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9985   -1.7499   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    0.5773   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    1.8916    0.1852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036    1.0112    0.6712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    0.3240   -1.8165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.9885    0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6055   -2.4603    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9902    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.1725    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.9924    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    1.1999    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.3678    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    1.9622   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    2.0882   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    0.8921   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    1.1238   -3.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    0.5036   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.4208   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -1.2776   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.2102   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.2906    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -0.7492    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -1.2430   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -2.1766   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -2.5144    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.8495   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.8047    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -3.0553   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -2.8041    1.4890 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  2  0
  5  7  1  0
  7 28  1  0
 28 29  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 28  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 28 48  1  6
 29 49  1  0
 29 50  1  0
 29 51  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 13 39  1  0
 13 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  1
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1533004241504042D          

 29 29  0  0  0  0            999 V2000
   -1.9448    5.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    5.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    3.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.6527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.6527    0.0000 Cl  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N(C1C)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl6N2O4/c1-8(16(18,19)20)5-11(24-13(26)6-9(2)17(21,22)23)15(28)25-10(3)12(29-4)7-14(25)27/h7-11H,5-6H2,1-4H3,(H,24,26)

> <INCHI_KEY>
RVHNPGVMQFYYJY-UHFFFAOYSA-N

> <FORMULA>
C17H22Cl6N2O4

> <MOLECULAR_WEIGHT>
531.07

> <EXACT_MASS>
527.9710734

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5115185142965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,4-trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.365708454

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.997460899545644

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.365846443184003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6712530794765739

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
119.29749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,4-trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.630  10.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.099  10.551   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.194   9.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.346   9.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.822   7.840   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.287   7.364   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.424   6.935   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.670   7.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.134   7.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.424   5.395   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.757   4.625   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.910   3.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.424   2.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.757   3.085   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.424   0.775   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -1.964   0.775   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.116   0.775   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -0.424  -0.765   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0       2.244   5.395   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.577   4.625   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.577   3.085   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.911   5.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.245   4.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.578   5.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.245   3.085   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       6.245   1.545   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       4.705   3.085   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0       7.785   3.085   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
4,4,4-Trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidate	Generator

Chemical Formula

C₁₇H₂₂Cl₆N₂O₄

Average Mass

531.0700 Da

Monoisotopic Mass

527.97107 Da

IUPAC Name

4,4,4-trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanamide

Traditional Name

4,4,4-trichloro-3-methyl-N-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanamide

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C1C)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C17H22Cl6N2O4/c1-8(16(18,19)20)5-11(24-13(26)6-9(2)17(21,22)23)15(28)25-10(3)12(29-4)7-14(25)27/h7-11H,5-6H2,1-4H3,(H,24,26)

InChI Key

RVHNPGVMQFYYJY-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
Lamellodysidea herbacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Vinylogous ester
Pyrroline
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organooxygen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alkyl halide
Organochloride
Organonitrogen compound
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	4.02	ALOGPS
logP	3.37	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.3 m³·mol⁻¹	ChemAxon
Polarizability	47.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

74052431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid (NP0269854)

MOL for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

3D MOL for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

3D SDF for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

3D-SDF for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

PDB for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

3D PDB for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

SMILES for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

INCHI for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

Structure for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)

3D Structure for NP0269854 (4,4,4-trichloro-3-methyl-n-[5,5,5-trichloro-1-(3-methoxy-2-methyl-5-oxo-2h-pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]butanimidic acid)