NP-MRD: Showing NP-Card for n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid (NP0151460)

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Record Information

Version

2.0

Created at

2022-09-02 07:46:43 UTC

Updated at

2022-09-02 07:46:43 UTC

NP-MRD ID

NP0151460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid

Description

N-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-C-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). N-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-C-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522482D          

 48 50  0  0  0  0            999 V2000
   10.4151   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -4.0145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7032    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -1.4289    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END

     RDKit          3D

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    1.8901   -1.1904    0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
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 37 83  1  0
 37 84  1  0
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  1
 42 90  1  6
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
M  END


  Mrv1533004231522482D          

 48 50  0  0  0  0            999 V2000
   10.4151   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -4.0145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7032    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -1.4289    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)CNC(=O)C(CC1=CC=C(OC)C(Cl)=C1)NC(=O)C=CCC(OC(=O)C(O)CC(C)C)C(C)C1OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)

> <INCHI_KEY>
XGAUXAIUGBBANH-UHFFFAOYSA-N

> <FORMULA>
C36H47ClN2O9

> <MOLECULAR_WEIGHT>
687.23

> <EXACT_MASS>
686.2970088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.8948763791563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)carbamoyl]ethyl]carbamoyl}-2-(3-phenyloxiran-2-yl)hex-5-en-3-yl 2-hydroxy-4-methylpentanoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.985571884666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.12298334059044

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47223383143238

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46891468773309886

> <JCHEM_POLAR_SURFACE_AREA>
152.79

> <JCHEM_REFRACTIVITY>
180.52619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)carbamoyl]ethyl]carbamoyl}-2-(3-phenyloxiran-2-yl)hex-5-en-3-yl 2-hydroxy-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      19.442  -2.874   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.442  -1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.775  -0.564   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.775   0.976   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      22.109  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.109  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.443  -0.564   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      24.776  -1.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      26.110  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.110   0.976   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.444  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.444  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.110  -3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.776  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.443  -3.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.443  -5.184   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.109  -5.954   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.109  -7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.776  -5.954   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      24.776  -7.494   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      26.110  -5.184   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      28.777  -0.564   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.111  -1.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.111  -2.874   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.445  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.778  -1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.112  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.112   0.976   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      32.778   1.746   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      32.778   3.286   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.112   4.056   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.445   4.056   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.111   3.286   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      31.445   5.596   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.111   6.366   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.777   5.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.111   7.906   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.446   1.746   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.446   3.286   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.779   0.976   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      38.319   0.976   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      37.549  -0.357   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.549  -1.897   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.883  -2.667   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.883  -4.207   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.549  -4.977   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.216  -4.207   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.216  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13                                                       
CONECT   22   11   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   28   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   42                                                       
CONECT   42   41   40   43                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(3-Chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-C-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidate	Generator

Chemical Formula

C₃₆H₄₇ClN₂O₉

Average Mass

687.2300 Da

Monoisotopic Mass

686.29701 Da

IUPAC Name

6-{[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)carbamoyl]ethyl]carbamoyl}-2-(3-phenyloxiran-2-yl)hex-5-en-3-yl 2-hydroxy-4-methylpentanoate

Traditional Name

6-{[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)carbamoyl]ethyl]carbamoyl}-2-(3-phenyloxiran-2-yl)hex-5-en-3-yl 2-hydroxy-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CNC(=O)C(CC1=CC=C(OC)C(Cl)=C1)NC(=O)C=CCC(OC(=O)C(O)CC(C)C)C(C)C1OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)

InChI Key

XGAUXAIUGBBANH-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 naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
1-naphthol
Tetralin
Anisole
Hydroquinone
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.49	ALOGPS
logP	4.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.79 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	180.53 m³·mol⁻¹	ChemAxon
Polarizability	72.89 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

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

54467616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid (NP0151460)

MOL for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D MOL for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D SDF for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D-SDF for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

PDB for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D PDB for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

SMILES for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

INCHI for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

Structure for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)

3D Structure for NP0151460 (n-[2-(3-chloro-4-methoxyphenyl)-1-[(3-methoxy-2-methyl-3-oxopropyl)-c-hydroxycarbonimidoyl]ethyl]-5-[(2-hydroxy-4-methylpentanoyl)oxy]-6-(3-phenyloxiran-2-yl)hept-2-enimidic acid)