NP-MRD: Showing NP-Card for 2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid (NP0236623)

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Record Information

Version

2.0

Created at

2022-09-06 19:33:56 UTC

Updated at

2022-09-06 19:33:56 UTC

NP-MRD ID

NP0236623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid

Description

2-Amino-N-{1-[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 2-Amino-N-{1-[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251504382D          

 41 43  0  0  0  0            999 V2000
   -0.2125   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -6.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -8.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -9.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -8.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -8.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -8.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213  -10.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521  -10.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539  -11.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146  -12.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100  -12.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444  -12.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155  -12.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668  -11.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038  -10.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -9.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -9.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799  -11.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720  -11.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007  -12.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138  -12.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360  -10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   -9.9667    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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
 20 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
M  END


  Mrv1533004251504382D          

 41 43  0  0  0  0            999 V2000
   -0.2125   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -6.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -8.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -9.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -8.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -8.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -8.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213  -10.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521  -10.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539  -11.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146  -12.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100  -12.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444  -12.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155  -12.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668  -11.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038  -10.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -9.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -9.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799  -11.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720  -11.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007  -12.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138  -12.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360  -10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   -9.9667    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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
 20 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N)C(=O)NC(C(C)CC)C(=O)N1CCC2OC3=CC=C(C=C3)C=CNC(=O)C(NC(=O)C12)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N5O5/c1-7-18(4)24(32)28(37)35-26(20(6)9-3)31(40)36-17-15-23-27(36)30(39)34-25(19(5)8-2)29(38)33-16-14-21-10-12-22(41-23)13-11-21/h10-14,16,18-20,23-27H,7-9,15,17,32H2,1-6H3,(H,33,38)(H,34,39)(H,35,37)

> <INCHI_KEY>
JQMFOOGFCJLCDY-UHFFFAOYSA-N

> <FORMULA>
C31H47N5O5

> <MOLECULAR_WEIGHT>
569.747

> <EXACT_MASS>
569.357719633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.06169710828764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-{1-[10-(butan-2-yl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.8183439393333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.34090055590822

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.112015701597342

> <JCHEM_PKA_STRONGEST_BASIC>
8.204954980795215

> <JCHEM_POLAR_SURFACE_AREA>
142.85999999999999

> <JCHEM_REFRACTIVITY>
156.56779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-{1-[8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.397 -10.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.373 -11.813   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.913 -11.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.683 -10.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.683 -13.147   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.913 -14.481   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.223 -13.147   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.993 -11.813   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.993 -14.481   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.533 -14.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.303 -13.147   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.843 -13.147   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.533 -11.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.303 -10.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.303 -15.814   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.533 -17.148   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       8.843 -15.814   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.749 -14.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.213 -15.044   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.213 -16.584   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.786 -16.748   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.999 -17.822   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.733 -18.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.791 -20.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.101 -21.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.281 -22.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.965 -23.378   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.350 -23.357   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.964 -22.516   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.869 -23.599   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.151 -21.141   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.034 -19.590   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.592 -18.141   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.315 -17.279   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.749 -17.060   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.682 -21.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.548 -20.562   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.348 -23.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.879 -23.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.374 -20.152   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.368 -18.605   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   17   20                                                  
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   25   41                                                       
CONECT   41   40   22                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N-{1-[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0,]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidate	Generator
2-Amino-N-{1-[10-(butan-2-yl)-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidate	Generator

Chemical Formula

C₃₁H₄₇N₅O₅

Average Mass

569.7470 Da

Monoisotopic Mass

569.35772 Da

IUPAC Name

2-amino-N-{1-[10-(butan-2-yl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanamide

Traditional Name

2-amino-N-{1-[8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NC(C(C)CC)C(=O)N1CCC2OC3=CC=C(C=C3)C=CNC(=O)C(NC(=O)C12)C(C)CC

InChI Identifier

InChI=1S/C31H47N5O5/c1-7-18(4)24(32)28(37)35-26(20(6)9-3)31(40)36-17-15-23-27(36)30(39)34-25(19(5)8-2)29(38)33-16-14-21-10-12-22(41-23)13-11-21/h10-14,16,18-20,23-27H,7-9,15,17,32H2,1-6H3,(H,33,38)(H,34,39)(H,35,37)

InChI Key

JQMFOOGFCJLCDY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.68	ALOGPS
logP	2.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.57 m³·mol⁻¹	ChemAxon
Polarizability	62.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid (NP0236623)

MOL for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

3D MOL for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

3D SDF for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

3D-SDF for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

PDB for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

3D PDB for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

SMILES for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

INCHI for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

Structure for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)

3D Structure for NP0236623 (2-amino-n-{1-[8,11-dihydroxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-3-methylpentanimidic acid)