NP-MRD: Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid (NP0326536)

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Record Information

Version

2.0

Created at

2022-09-12 08:10:54 UTC

Updated at

2022-09-12 08:10:54 UTC

NP-MRD ID

NP0326536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid

Description

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid is found in Ziziphus nummularia. Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210102D          

 50 54  0  0  1  0            999 V2000
    4.9067    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    3.7020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8813    3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    3.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9582    2.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    1.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    0.8943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6815    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    0.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -0.5445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6286   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820   -2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9475   -0.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7669    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9499    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839   -0.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    2.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    3.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    3.9026    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  6  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
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 43 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 50 97  1  0
M  END


  Mrv1652309122210102D          

 50 54  0  0  1  0            999 V2000
    4.9067    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    3.7020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8813    3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    3.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9582    2.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    1.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    0.8943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6815    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    0.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -0.5445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6286   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820   -2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9475   -0.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7669    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9499    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839   -0.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    2.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    3.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    3.9026    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  6  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H47N5O6/c1-5-25(2)34-37(46)41-20-18-28-24-29(16-17-32(28)49-4)50-33-19-21-44(35(33)38(47)43-34)39(48)31(23-27-14-10-7-11-15-27)42-36(45)30(40-3)22-26-12-8-6-9-13-26/h6-18,20,24-25,30-31,33-35,40H,5,19,21-23H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/b20-18-/t25-,30-,31-,33-,34+,35-/m0/s1

> <INCHI_KEY>
SNWHKTIWFKSSGY-UZUQUKPSSA-N

> <FORMULA>
C39H47N5O6

> <MOLECULAR_WEIGHT>
681.834

> <EXACT_MASS>
681.352634253

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70417415832897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid

> <JCHEM_LOGP>
-1.5482620472869406

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.960101913714268

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.262996423439202

> <JCHEM_PKA_STRONGEST_BASIC>
14.953879442735476

> <JCHEM_POLAR_SURFACE_AREA>
148.57000000000002

> <JCHEM_REFRACTIVITY>
191.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       9.159   8.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.690   8.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.314   6.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.845   6.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.406   5.666   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.122   4.141   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.514   3.481   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.865   4.219   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.316   1.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.803   1.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.606   0.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.997  -0.517   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.054   0.602   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.582   0.405   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.516   1.629   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.175  -1.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.240  -2.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.833  -3.662   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.360  -3.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.953  -5.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.019  -6.504   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.491  -6.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.898  -4.886   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.702  -1.214   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.636   0.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.044   1.432   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.164  -0.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.098   1.037   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.505   2.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.978   2.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.385   4.077   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.320   5.301   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.847   5.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.440   3.683   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.757  -1.608   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      18.822  -2.832   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.723   0.376   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.196   0.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.261  -0.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.734  -0.454   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.141   0.967   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.614   1.164   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.679  -0.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.076   2.191   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.603   1.994   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.483   3.613   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.417   4.837   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       7.944   4.639   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.879   5.864   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.286   7.285   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   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   37                                                  
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   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44   38                                                       
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-Butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₃₉H₄₇N₅O₆

Average Mass

681.8340 Da

Monoisotopic Mass

681.35263 Da

IUPAC Name

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/N=C1O

InChI Identifier

InChI=1S/C39H47N5O6/c1-5-25(2)34-37(46)41-20-18-28-24-29(16-17-32(28)49-4)50-33-19-21-44(35(33)38(47)43-34)39(48)31(23-27-14-10-7-11-15-27)42-36(45)30(40-3)22-26-12-8-6-9-13-26/h6-18,20,24-25,30-31,33-35,40H,5,19,21-23H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/b20-18-/t25-,30-,31-,33-,34+,35-/m0/s1

InChI Key

SNWHKTIWFKSSGY-UZUQUKPSSA-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
Ziziphus nummularia	LOTUS Database	35616633

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Secondary amine
Organoheterocyclic compound
Carboximidic acid
Azacycle
Oxacycle
Ether
Secondary aliphatic amine
Organic 1,3-dipolar compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen 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	-1.5	ChemAxon
pKa (Strongest Acidic)	-7.3	ChemAxon
pKa (Strongest Basic)	14.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.42 m³·mol⁻¹	ChemAxon
Polarizability	73.7 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

163195429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid (NP0326536)

MOL for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

3D MOL for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

3D SDF for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

3D-SDF for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

PDB for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

3D PDB for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

SMILES for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

INCHI for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

Structure for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)

3D Structure for NP0326536 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid)