NP-MRD: Showing NP-Card for 4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid (NP0195155)

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Record Information

Version

2.0

Created at

2022-09-04 12:57:26 UTC

Updated at

2022-09-04 12:57:26 UTC

NP-MRD ID

NP0195155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid

Description

4,4-Dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic 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. Based on a literature review very few articles have been published on 4,4-dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214572D          

 27 28  0  0  0  0            999 V2000
    6.4628   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -5.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -4.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.9855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -2.5565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -2.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.1834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -6.8434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -7.5578    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.7307   -1.4605    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.2158   -0.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7871   -0.4852   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.9660   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -2.1680    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.4308    0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.8019   -0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8371    1.9035    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    3.2834    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    4.2273    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    4.0187    0.7558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    5.9044    0.7268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.8567   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    1.8744   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.0876    0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -1.2844    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -1.7078    2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.5129    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.0225    0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2424   -0.9735   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.2218   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8269   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -2.0987   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.5799   -1.3313 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.2010   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.6584   -2.4174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.4189   -0.9136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.4184    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.5407   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.3883   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.6097    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.4803   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -1.1709   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.9331    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.9561   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.7886    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.8296    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    3.5461   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    3.5343    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    3.9580    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.1293    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.1008    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -2.5979    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.8805    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.2372    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.8641    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    1.0056    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -3.8953   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -2.4561   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337   -0.6765   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 19 15  1  0
 24 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  1
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END


  Mrv1652309042214572D          

 27 28  0  0  0  0            999 V2000
    6.4628   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -5.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -4.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.9855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -2.5565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -2.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.1834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -6.8434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -7.5578    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)=NC(CCC(Cl)Cl)C(=O)N1CCCC1C1=NC=CS1)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl4N3O2S/c1-10(15(20)21)9-14(25)23-11(4-5-13(18)19)17(26)24-7-2-3-12(24)16-22-6-8-27-16/h6,8,10-13,15H,2-5,7,9H2,1H3,(H,23,25)

> <INCHI_KEY>
RPRWFPARDQEVRJ-UHFFFAOYSA-N

> <FORMULA>
C17H23Cl4N3O2S

> <MOLECULAR_WEIGHT>
475.25

> <EXACT_MASS>
473.026509

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34524874183954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid

> <JCHEM_LOGP>
4.0816782410000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.303123485184976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.723532908703287

> <JCHEM_PKA_STRONGEST_BASIC>
2.131889470360937

> <JCHEM_POLAR_SURFACE_AREA>
65.79

> <JCHEM_REFRACTIVITY>
111.57039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.064 -10.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.294 -11.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.754 -11.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.984 -10.107   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.444 -10.107   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.754  -8.773   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.984  -7.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.444  -7.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.674  -6.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.134  -6.106   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.364  -7.440   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       4.364  -4.772   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       9.754  -6.106   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.294  -6.106   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.984  -4.772   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.452  -4.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.132  -3.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.466  -2.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.610  -3.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.117  -3.045   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.743  -1.638   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.275  -1.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.595  -3.306   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      12.261  -4.076   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      12.064 -12.774   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      13.604 -12.774   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      11.294 -14.108   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
4,4-Dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidate	Generator

Chemical Formula

C₁₇H₂₃Cl₄N₃O₂S

Average Mass

475.2500 Da

Monoisotopic Mass

473.02651 Da

IUPAC Name

4,4-dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid

Traditional Name

4,4-dichloro-N-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)=NC(CCC(Cl)Cl)C(=O)N1CCCC1C1=NC=CS1)C(Cl)Cl

InChI Identifier

InChI=1S/C17H23Cl4N3O2S/c1-10(15(20)21)9-14(25)23-11(4-5-13(18)19)17(26)24-7-2-3-12(24)16-22-6-8-27-16/h6,8,10-13,15H,2-5,7,9H2,1H3,(H,23,25)

InChI Key

RPRWFPARDQEVRJ-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

Not Available

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
N-acylpyrrolidine
Fatty amide
N-acyl-amine
Fatty acyl
Azole
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organooxygen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.08	ChemAxon
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.57 m³·mol⁻¹	ChemAxon
Polarizability	45.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101131156

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-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid (NP0195155)

MOL for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

3D MOL for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

3D SDF for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

3D-SDF for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

PDB for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

3D PDB for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

SMILES for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

INCHI for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

Structure for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)

3D Structure for NP0195155 (4,4-dichloro-n-{5,5-dichloro-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid)