NP-MRD: Showing NP-Card for (2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid (NP0244154)

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Record Information

Version

2.0

Created at

2022-09-07 04:52:34 UTC

Updated at

2022-09-07 04:52:34 UTC

NP-MRD ID

NP0244154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

Description

(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid is found in Paliurus hemsleyanus. Based on a literature review very few articles have been published on (2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220562D          

 46 49  0  0  1  0            999 V2000
    5.0854    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    4.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9114    4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.0638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2828    3.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1259    1.1704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6841    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    1.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9142    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1623    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9516    4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    4.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    5.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7412    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    5.1358    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  1  0  0  0
  5  3  1  6  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  6  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
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 18 23  1  0  0  0  0
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 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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 26 72  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 12 62  1  0
 12 63  1  0
 11 60  1  0
 11 61  1  0
 10 59  1  6
 37 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 43 94  1  0
 46 95  1  0
  5 56  1  1
  8 57  1  0
  9 58  1  1
  3 52  1  6
  4 53  1  0
  4 54  1  0
  4 55  1  0
  2 50  1  0
  2 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309042220562D          

 46 49  0  0  1  0            999 V2000
    5.0854    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    4.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9114    4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.0638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2828    3.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1259    1.1704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6841    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    1.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9142    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698    3.9584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5570    3.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7367    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516    4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    4.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    5.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    5.1358    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  1  0  0  0
  5  3  1  6  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  6  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H](N(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@@H](N=C(O)[C@@H]12)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N5O5/c1-7-23(3)30-33(42)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)39-30)36(45)28(22-26-12-10-9-11-13-26)38-34(43)31(40(5)6)24(4)8-2/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)/b20-18-/t23-,24-,28+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
SXSYPGPJIROFOD-JARKJVRFSA-N

> <FORMULA>
C36H49N5O5

> <MOLECULAR_WEIGHT>
631.818

> <EXACT_MASS>
631.373369698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.94858111084696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

> <JCHEM_LOGP>
-1.5728414163706597

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.545863695168152

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.5741731906831875

> <JCHEM_PKA_STRONGEST_BASIC>
14.951406155867383

> <JCHEM_POLAR_SURFACE_AREA>
130.55

> <JCHEM_REFRACTIVITY>
179.2246

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.493  11.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.724  10.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.495   8.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.035   8.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.725   7.586   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.861   6.524   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.431   5.078   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.953   5.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.325   3.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.568   2.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.610   1.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.011   1.691   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.834   3.221   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.968   4.263   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.633   5.766   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.438   3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.773   2.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.242   1.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.376   2.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.846   2.419   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.181   0.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.047  -0.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.578   0.335   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      15.572   4.844   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.236   6.347   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.767   6.808   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.370   7.389   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.840   6.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.175   5.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.974   7.970   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.443   7.509   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.035   8.892   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.566   9.353   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.169   9.934   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.285   1.216   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.665   1.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.128   0.835   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.076   1.971   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.395   3.506   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.902   3.801   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.984   2.710   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.055   5.087   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.404   6.652   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       5.607   7.731   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       7.196   8.049   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.271   9.587   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   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   35                                                  
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   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-Butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0,]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidate	Generator

Chemical Formula

C₃₆H₄₉N₅O₅

Average Mass

631.8180 Da

Monoisotopic Mass

631.37337 Da

IUPAC Name

(2S,3R)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](N(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@@H](N=C(O)[C@@H]12)[C@H](C)CC

InChI Identifier

InChI=1S/C36H49N5O5/c1-7-23(3)30-33(42)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)39-30)36(45)28(22-26-12-10-9-11-13-26)38-34(43)31(40(5)6)24(4)8-2/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)/b20-18-/t23-,24-,28+,29+,30+,31+,32+/m1/s1

InChI Key

SXSYPGPJIROFOD-JARKJVRFSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paliurus hemsleyanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic 1,3-dipolar compound
Organoheterocyclic compound
Ether
Azacycle
Oxacycle
Carboximidic acid derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
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	-1.6	ChemAxon
pKa (Strongest Acidic)	-7.6	ChemAxon
pKa (Strongest Basic)	14.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.22 m³·mol⁻¹	ChemAxon
Polarizability	68.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163194366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid (NP0244154)

MOL for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D MOL for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D SDF for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D-SDF for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

PDB for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D PDB for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

SMILES for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

INCHI for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

Structure for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D Structure for NP0244154 ((2s,3r)-n-[(2s)-1-[(3s,7s,10s,13e)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)