NP-MRD: Showing NP-Card for 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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid (NP0326658)

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Record Information

Version

2.0

Created at

2022-09-12 08:26:18 UTC

Updated at

2022-09-12 08:26:18 UTC

NP-MRD ID

NP0326658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid

Description

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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid is found in Paliurus hemsleyanus. 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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503102D          

 46 49  0  0  0  0            999 V2000
    0.7754   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -7.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -7.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -7.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912   -6.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0765   -6.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -7.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370   -7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -9.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424   -9.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242  -10.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -8.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0391   -9.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867  -10.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289  -11.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828   -6.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2656   -6.1444    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
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 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 27 46  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    3.4182   -4.7694    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -3.5868    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1117   -1.2823   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0148   -0.3338   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.8977   -1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.0012   -0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0360    3.4216    1.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4283    3.8391    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    2.8665    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.1940    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    1.2110    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0695   -5.5099    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 69  1  0
 22 70  1  1
 25 71  1  0
 26 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 35 78  1  1
 40 88  1  0
 43 89  1  6
 36 79  1  1
 37 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
M  END


  Mrv1533004201503102D          

 46 49  0  0  0  0            999 V2000
    0.7754   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -7.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -7.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -7.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912   -6.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -6.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0765   -6.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -7.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370   -7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -9.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424   -9.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242  -10.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -8.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -7.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   -9.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867  -10.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289  -11.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828   -6.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2656   -6.1444    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 25 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCC2OC3=CC=C(C=C3)C=CNC(=O)C(NC(=O)C12)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N5O5/c1-7-23(3)30-33(42)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)39-30)36(45)28(22-26-12-10-9-11-13-26)38-34(43)31(40(5)6)24(4)8-2/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)

> <INCHI_KEY>
SXSYPGPJIROFOD-UHFFFAOYSA-N

> <FORMULA>
C36H49N5O5

> <MOLECULAR_WEIGHT>
631.818

> <EXACT_MASS>
631.373369698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46159743094302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.9582347516666636

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.328155632554356

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.963220756223157

> <JCHEM_PKA_STRONGEST_BASIC>
8.054389619526985

> <JCHEM_POLAR_SURFACE_AREA>
120.08000000000001

> <JCHEM_REFRACTIVITY>
177.65950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-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]-1-oxo-3-phenylpropan-2-yl}-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.447 -12.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.781 -13.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.115 -12.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.115 -10.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.448 -13.086   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.448 -14.626   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.782 -15.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.115 -15.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.782 -12.316   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.877 -11.070   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.116 -13.086   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.450 -12.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.450 -10.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.116 -10.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.782 -10.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.448 -10.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.448  -8.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.782  -7.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.116  -8.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.783 -13.086   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.783 -14.626   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      12.117 -12.316   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.278 -10.784   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.784 -10.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.554 -11.798   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.998 -11.153   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.585 -11.477   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.943 -12.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.760 -14.196   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.296 -14.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.283 -15.853   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.602 -17.305   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      17.193 -18.095   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      15.573 -18.059   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.165 -19.544   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.181 -17.275   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      13.304 -15.991   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      13.062 -14.456   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.526 -14.348   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.524 -12.942   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.140 -18.409   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.636 -18.075   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.602 -19.878   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.561 -21.013   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.941 -12.807   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.163 -11.470   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    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   25                                                  
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   30   46                                                       
CONECT   46   45   27                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidate	Generator
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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidate	Generator

Chemical Formula

C₃₆H₄₉N₅O₅

Average Mass

631.8180 Da

Monoisotopic Mass

631.37337 Da

IUPAC Name

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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanamide

Traditional Name

2-(dimethylamino)-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]-1-oxo-3-phenylpropan-2-yl}-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(N(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCC2OC3=CC=C(C=C3)C=CNC(=O)C(NC(=O)C12)C(C)CC

InChI Identifier

InChI=1S/C36H49N5O5/c1-7-23(3)30-33(42)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)39-30)36(45)28(22-26-12-10-9-11-13-26)38-34(43)31(40(5)6)24(4)8-2/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)

InChI Key

SXSYPGPJIROFOD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paliurus hemsleyanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Alkyl aryl ether
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Ether
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
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	4.09	ALOGPS
logP	3.96	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.08 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.66 m³·mol⁻¹	ChemAxon
Polarizability	68.46 Å³	ChemAxon
Number of Rings	4	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 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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid (NP0326658)

MOL for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D MOL for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D SDF for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D-SDF for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

PDB for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D PDB for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

SMILES for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

INCHI for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

Structure for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D Structure for NP0326658 (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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-methylpentanimidic acid)