NP-MRD: Showing NP-Card for n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid (NP0276556)

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Record Information

Version

2.0

Created at

2022-09-09 00:45:09 UTC

Updated at

2022-09-09 00:45:09 UTC

NP-MRD ID

NP0276556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid

Description

N-[5-benzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-[5-benzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516452D          

 62 64  0  0  0  0            999 V2000
   -2.7677   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -4.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -5.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -6.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -5.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -4.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3160   -3.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0642   -7.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2160   -6.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339   -5.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9572   -5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -7.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -8.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6088   -8.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -9.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -9.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265  -10.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979  -10.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925  -10.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3051   -9.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0462   -7.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8944   -8.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -9.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6356   -7.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2069   -7.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337   -9.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -8.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -4.0862    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
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 38 40  1  0  0  0  0
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 14 56  1  0  0  0  0
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 58 59  2  0  0  0  0
 20 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
   12.1838   -1.6873   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576   -0.8506   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481   -1.6326   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -0.8276    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0609   -0.0401    1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4195    0.0380    0.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6468   -0.9019    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5798   -0.3947   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2362    0.8203   -1.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.8309   -1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9857    5.0456   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8719   -1.8532    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5699   -3.0609   -1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -2.2162   -2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4092   -2.5064   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747   -2.1449   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1434   -1.1054   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -0.4219    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121516452D          

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M  END
> <DATABASE_ID>
NP0276556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)NC(C(C)C)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CC(C)C)NC1=O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H71N7O10/c1-12-16-34(53)48-36(26(6)7)41(57)50-38-28(10)62-45(61)37(27(8)9)49-40(56)32(23-29-17-14-13-15-18-29)51(11)44(60)33(22-25(4)5)52-35(54)20-19-30(43(52)59)46-39(55)31(21-24(2)3)47-42(38)58/h13-15,17-18,24-28,30-33,35-38,54H,12,16,19-23H2,1-11H3,(H,46,55)(H,47,58)(H,48,53)(H,49,56)(H,50,57)

> <INCHI_KEY>
RUCVBGWUPBXPNT-UHFFFAOYSA-N

> <FORMULA>
C45H71N7O10

> <MOLECULAR_WEIGHT>
870.102

> <EXACT_MASS>
869.526241514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.87896567722217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-3-methylbutanamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.043215357666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.897754273080853

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.494543374123735

> <JCHEM_PKA_STRONGEST_BASIC>
-1.31211222254945

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999998

> <JCHEM_REFRACTIVITY>
229.10720000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-benzyl-21-hydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -5.166 -10.894   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.833 -10.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.499 -10.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.165 -10.124   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.165  -8.584   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.168 -10.894   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.502 -10.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.502  -8.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.836  -7.814   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.168  -7.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.836 -10.894   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.836 -12.434   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.169 -10.124   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.503 -10.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.944 -10.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.141 -10.989   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.452  -8.566   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.991  -8.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.923  -7.373   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.435 -10.074   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.837 -11.010   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.803 -12.549   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.453 -13.290   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.120 -13.348   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.470 -12.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.503 -11.068   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.187 -10.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.220  -8.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.570  -7.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.887  -8.787   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.853 -10.327   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.086 -14.888   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.736 -15.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.403 -15.687   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.753 -14.946   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.370 -17.226   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.686 -18.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.036 -17.284   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.070 -15.745   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.353 -18.083   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.020 -17.967   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.986 -19.507   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.303 -20.306   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.636 -20.248   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.319 -19.449   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.353 -17.909   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       8.036 -17.110   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.070 -15.571   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.420 -14.830   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.753 -14.772   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.403 -15.513   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.369 -17.053   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.686 -17.851   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.019 -17.793   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       6.786 -13.232   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.470 -12.434   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.120 -13.175   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.703 -17.168   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.825 -15.903   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.673  -9.158   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.693  -8.004   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.498  -7.628   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   56                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   60                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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                                                            
CONECT   41   36   42   58                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   58                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   56                                                       
CONECT   56   55   14   57                                                  
CONECT   57   56                                                            
CONECT   58   46   41   59                                                  
CONECT   59   58                                                            
CONECT   60   20   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
N-[5-Benzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₄₅H₇₁N₇O₁₀

Average Mass

870.1020 Da

Monoisotopic Mass

869.52624 Da

IUPAC Name

N-[5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-3-methylbutanamide

Traditional Name

N-[5-benzyl-21-hydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)NC(C(C)C)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CC(C)C)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C45H71N7O10/c1-12-16-34(53)48-36(26(6)7)41(57)50-38-28(10)62-45(61)37(27(8)9)49-40(56)32(23-29-17-14-13-15-18-29)51(11)44(60)33(22-25(4)5)52-35(54)20-19-30(43(52)59)46-39(55)31(21-24(2)3)47-42(38)58/h13-15,17-18,24-28,30-33,35-38,54H,12,16,19-23H2,1-11H3,(H,46,55)(H,47,58)(H,48,53)(H,49,56)(H,50,57)

InChI Key

RUCVBGWUPBXPNT-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Benzenoid
Piperidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Alkanolamine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	2.93	ALOGPS
logP	3.04	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	229.11 m³·mol⁻¹	ChemAxon
Polarizability	93.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85144058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid (NP0276556)

MOL for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

PDB for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

Structure for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0276556 (n-[5-benzyl-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-3-methylbutanimidic acid)