NP-MRD: Showing NP-Card for 2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid (NP0269250)

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Record Information

Version

2.0

Created at

2022-09-08 14:39:05 UTC

Updated at

2022-09-08 14:39:05 UTC

NP-MRD ID

NP0269250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid

Description

Dolastatin 18 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid is found in Dolabella auricularia. 2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid was first documented in 2004 (PMID: 15176826). Based on a literature review very few articles have been published on Dolastatin 18.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216392D          

 44 46  0  0  1  0            999 V2000
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   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082216392D          

 44 46  0  0  1  0            999 V2000
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   -0.6039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    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
    1.4289    0.8250    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.5731    0.0000 S   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  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
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C(C)(C)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(O)=N[C@@H](CC1=CC=CC=C1)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N4O4S/c1-7-14-30(40)35(4,5)34(43)38-28(21-24(2)3)33(42)39(6)29(23-26-17-12-9-13-18-26)31(41)37-27(32-36-19-20-44-32)22-25-15-10-8-11-16-25/h8-13,15-20,24,27-29H,7,14,21-23H2,1-6H3,(H,37,41)(H,38,43)/t27-,28-,29+/m0/s1

> <INCHI_KEY>
UIDOZVWMHKZYAU-YTCPBCGMSA-N

> <FORMULA>
C35H46N4O4S

> <MOLECULAR_WEIGHT>
618.84

> <EXACT_MASS>
618.323977151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.31067201031723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-N-[(1S)-3-methyl-1-{methyl[(1R)-2-phenyl-1-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid

> <JCHEM_LOGP>
7.601649052464726

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.90504966610218

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292694453870764

> <JCHEM_PKA_STRONGEST_BASIC>
2.629440251430193

> <JCHEM_POLAR_SURFACE_AREA>
115.44999999999999

> <JCHEM_REFRACTIVITY>
174.64959999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-N-[(1S)-3-methyl-1-{methyl[(1R)-2-phenyl-1-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.207 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.626  -6.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       4.162  -0.778   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.668  -0.458   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.438  -1.792   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       5.408  -2.936   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆N₄O₄S

Average Mass

618.8400 Da

Monoisotopic Mass

618.32398 Da

IUPAC Name

2,2-dimethyl-N-[(1S)-3-methyl-1-{methyl[(1R)-2-phenyl-1-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid

Traditional Name

2,2-dimethyl-N-[(1S)-3-methyl-1-{methyl[(1R)-2-phenyl-1-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)C(C)(C)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(O)=N[C@@H](CC1=CC=CC=C1)C1=NC=CS1

InChI Identifier

InChI=1S/C35H46N4O4S/c1-7-14-30(40)35(4,5)34(43)38-28(21-24(2)3)33(42)39(6)29(23-26-17-12-9-13-18-26)31(41)37-27(32-36-19-20-44-32)22-25-15-10-8-11-16-25/h8-13,15-20,24,27-29H,7,14,21-23H2,1-6H3,(H,37,41)(H,38,43)/t27-,28-,29+/m0/s1

InChI Key

UIDOZVWMHKZYAU-YTCPBCGMSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Azole
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	7.6	ChemAxon
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	2.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.45 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	174.65 m³·mol⁻¹	ChemAxon
Polarizability	68.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9961558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11786880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit GR, Hogan F, Herald DL: Synthesis and X-ray crystal structure of the dolabellaauricularia peptide dolastatin 18. J Org Chem. 2004 Jun 11;69(12):4019-22. doi: 10.1021/jo030358o. [PubMed:15176826 ]
LOTUS database [Link]

Showing NP-Card for 2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid (NP0269250)

MOL for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

3D MOL for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

3D SDF for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

3D-SDF for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

PDB for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

3D PDB for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

SMILES for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

INCHI for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

Structure for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)

3D Structure for NP0269250 (2,2-dimethyl-n-[(1s)-3-methyl-1-{methyl[(1r)-2-phenyl-1-{[(1s)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]carbamoyl}butyl]-3-oxohexanimidic acid)