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]-3-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid (NP0199635)

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Record Information

Version

2.0

Created at

2022-09-04 18:19:07 UTC

Updated at

2022-09-04 18:19:08 UTC

NP-MRD ID

NP0199635

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]-3-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid

Description

AC1L7KA1 belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. AC1L7KA1 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517482D          

 49 53  0  0  0  0            999 V2000
   -1.4477    8.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    8.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    7.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    7.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    7.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    6.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    5.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    4.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    3.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9168    4.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3042    8.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    8.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    5.4346    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
  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
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 22 23  1  0  0  0  0
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 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 49  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    7.0978    2.9468    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    2.4696    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    2.0262    1.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0094    3.0745    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.6007    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2516    0.3607    0.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2710    3.1862    2.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    3.1710    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    4.2256    2.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5250   -1.4053   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 62  1  1
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 11 64  1  0
 12 65  1  0
 12 66  1  0
 16 67  1  1
 17 68  1  0
 17 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 27 76  1  0
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
M  END


  Mrv1533004151517482D          

 49 53  0  0  0  0            999 V2000
   -1.4477    8.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    8.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    7.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    7.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    7.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    6.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    5.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    4.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    3.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    4.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    6.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    8.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    8.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    5.4346    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
  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)N(C)C)OC2=CC=C(C=C2)C=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5/c1-7-24(4)33-36(46)39-18-16-25-12-14-27(15-13-25)49-32-17-19-44(34(32)37(47)42-33)38(48)30(41-35(45)31(43(5)6)20-23(2)3)21-26-22-40-29-11-9-8-10-28(26)29/h8-16,18,22-24,30-34,40H,7,17,19-21H2,1-6H3,(H,39,46)(H,41,45)(H,42,47)

> <INCHI_KEY>
GAIJJGBWWFCJPU-UHFFFAOYSA-N

> <FORMULA>
C38H50N6O5

> <MOLECULAR_WEIGHT>
670.855

> <EXACT_MASS>
670.384268734

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85321919440598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.979043014666663

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.36465738298476

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.019896674525018

> <JCHEM_PKA_STRONGEST_BASIC>
7.800963017104705

> <JCHEM_POLAR_SURFACE_AREA>
135.87

> <JCHEM_REFRACTIVITY>
188.823

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl}-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -2.702  16.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.058  15.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.102  14.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.791  13.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.457  13.379   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.049  11.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.323  10.349   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.904   9.750   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.228   9.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.577   8.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.286   6.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.757   6.637   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.104   8.032   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.592   8.323   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.088   9.778   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.584   7.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.088   5.703   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.080   4.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.545   4.671   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.054   3.252   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.110   2.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.140   0.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.488  -0.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.807   0.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.777   2.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.429   3.039   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.071   7.450   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.063   6.286   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.384   4.812   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.449   6.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.457   5.412   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.969   5.703   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.474   7.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.978   4.539   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.953   8.032   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.465   8.323   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.945   9.196   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.178   8.189   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.572   9.015   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.064   9.524   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.363  11.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.285  12.181   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.743  13.706   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.625  14.855   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -8.035  15.140   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -6.515  14.576   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.644  15.846   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.847  11.641   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.500  10.145   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   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   21                                                  
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    5   47                                                  
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   39                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀N₆O₅

Average Mass

670.8550 Da

Monoisotopic Mass

670.38427 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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl}-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)N(C)C)OC2=CC=C(C=C2)C=CNC1=O

InChI Identifier

InChI=1S/C38H50N6O5/c1-7-24(4)33-36(46)39-18-16-25-12-14-27(15-13-25)49-32-17-19-44(34(32)37(47)42-33)38(48)30(41-35(45)31(43(5)6)20-23(2)3)21-26-22-40-29-11-9-8-10-28(26)29/h8-16,18,22-24,30-34,40H,7,17,19-21H2,1-6H3,(H,39,46)(H,41,45)(H,42,47)

InChI Key

GAIJJGBWWFCJPU-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 germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Germacrane sesquiterpenoid
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Enoate ester
Methyl ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.14	ALOGPS
logP	3.98	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	188.82 m³·mol⁻¹	ChemAxon
Polarizability	73.85 Å³	ChemAxon
Number of Rings	5	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

311951

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]-3-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid (NP0199635)

MOL for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for NP0199635 (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-(1h-indol-3-yl)-1-oxopropan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)