NP-MRD: Showing NP-Card for 3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid (NP0306593)

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Record Information

Version

2.0

Created at

2022-09-10 23:09:53 UTC

Updated at

2022-09-10 23:09:53 UTC

NP-MRD ID

NP0306593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid

Description

3-[6-Benzyl-3-(butan-2-yl)-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]Octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-[6-Benzyl-3-(butan-2-yl)-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]Octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516482D          

 64 68  0  0  0  0            999 V2000
    1.4557    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -0.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590   -0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -1.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7098   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079   -3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079   -4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -4.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294   -5.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -6.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -6.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -7.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -8.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -8.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -9.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -6.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -6.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -6.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -5.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -5.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -6.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -6.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -6.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -6.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -6.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5968   -5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1023   -4.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -2.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -1.2436    0.0000 O   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  2  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
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 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  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 49 54  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -3.6700   -5.7391    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -5.3649    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -4.4369   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2532   -5.0082   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -3.0362   -0.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8355   -3.0051   -0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5937   -2.1474    0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -0.5641   -0.7349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9614   -0.2766   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.3746   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0306593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(O)C(CC(O)CCCC2=CC=CC=C2)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)

> <INCHI_KEY>
UQSINWJOXDSXPH-UHFFFAOYSA-N

> <FORMULA>
C46H64N8O10

> <MOLECULAR_WEIGHT>
889.064

> <EXACT_MASS>
888.474540293

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.71603917813243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-benzyl-3-(butan-2-yl)-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosan-18-yl]propanamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-0.6060155803333351

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.03734222556971

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.582796518739261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.709156838469517

> <JCHEM_POLAR_SURFACE_AREA>
269.67

> <JCHEM_REFRACTIVITY>
233.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosan-18-yl]propanamide

> <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       2.717   0.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.550  -1.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.088  -1.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.794   0.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.921  -2.321   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.322  -1.682   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.846  -1.462   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.846   0.078   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.370  -1.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.804  -0.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.301   0.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.735   1.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.231   2.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.294   0.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.860  -0.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.363  -0.955   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.771  -2.321   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.935  -3.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.099  -2.321   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.767  -4.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.039  -3.756   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.258  -4.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.741  -6.147   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.201  -6.103   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      14.201  -7.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.726  -7.862   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.767  -9.121   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.935 -10.416   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.771 -11.425   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.604 -12.720   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.370 -12.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.804 -13.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.741 -14.656   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.175 -16.134   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.672 -16.497   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       9.112 -17.249   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       8.846 -12.283   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.322 -12.064   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.888 -13.542   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.921 -11.425   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.088 -12.720   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.757 -10.416   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.593 -11.425   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.138 -10.921   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.846  -9.409   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.974 -11.929   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.481 -11.426   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.645 -12.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.101 -11.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.264 -12.939   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.720 -12.435   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.011 -10.923   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.847  -9.915   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.392 -10.418   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       3.924  -9.121   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       3.490  -7.643   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.966  -7.862   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.490  -6.103   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.951  -6.147   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.434  -4.696   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.653  -3.756   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       3.924  -4.625   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.757  -3.330   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.593  -2.321   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   42   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   58   63                                                  
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-[6-Benzyl-3-(butan-2-yl)-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0,]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidate	Generator
3-[6-Benzyl-3-(butan-2-yl)-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidate	Generator

Chemical Formula

C₄₆H₆₄N₈O₁₀

Average Mass

889.0640 Da

Monoisotopic Mass

888.47454 Da

IUPAC Name

3-[6-benzyl-3-(butan-2-yl)-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosan-18-yl]propanamide

Traditional Name

3-[6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosan-18-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(O)C(CC(O)CCCC2=CC=CC=C2)NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)

InChI Key

UQSINWJOXDSXPH-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Secondary alcohol
Carboxamide group
Lactam
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Carboximidic acid
Polyol
Carboximidic acid derivative
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	1.17	ALOGPS
logP	-0.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	233.41 m³·mol⁻¹	ChemAxon
Polarizability	93.72 Å³	ChemAxon
Number of Rings	5	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

73808070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid (NP0306593)

MOL for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

3D MOL for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

3D SDF for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

3D-SDF for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

PDB for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

3D PDB for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

SMILES for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

INCHI for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

Structure for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)

3D Structure for NP0306593 (3-[6-benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(sec-butyl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0⁹,¹³]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidic acid)