NP-MRD: Showing NP-Card for Mauritine J (NP0070104)

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Record Information

Version

2.0

Created at

2022-04-28 15:21:56 UTC

Updated at

2022-04-28 15:21:56 UTC

NP-MRD ID

NP0070104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mauritine J

Description

(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Mauritine J is found in Zizyphus mauritiana . Based on a literature review very few articles have been published on (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217222D          

 48 52  0  0  1  0            999 V2000
    3.7234   10.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    9.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    9.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   10.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    7.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2031    6.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3756    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    6.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3700    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    7.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    8.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    9.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   10.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    6.4642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4545    5.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2626    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3755    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 13 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  9 23  1  6  0  0  0
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 31 32  1  0  0  0  0
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 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

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 36 83  1  0
 37 84  1  0
 40 85  1  1
 45 95  1  0
 48 96  1  6
 41 86  1  1
 42 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
M  END


  Mrv1652304282217222D          

 48 52  0  0  1  0            999 V2000
    3.7234   10.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    9.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    9.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   10.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    7.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2031    6.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3756    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    6.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3700    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    7.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    8.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    9.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   10.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    6.4642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4545    5.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    5.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    5.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    4.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6750    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    3.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    4.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    4.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    3.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    4.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3755    5.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    5.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6455    3.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3755    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 13 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
  9 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  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
 31 38  2  0  0  0  0
 28 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/NC(=O)[C@@H](NC(=O)[C@@H]12)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N6O5/c1-6-22(3)31(38-5)35(45)41-29(20-25-21-40-28-11-9-8-10-27(25)28)37(47)43-19-17-30-33(43)36(46)42-32(23(4)7-2)34(44)39-18-16-24-12-14-26(48-30)15-13-24/h8-16,18,21-23,29-33,38,40H,6-7,17,19-20H2,1-5H3,(H,39,44)(H,41,45)(H,42,46)/b18-16-/t22-,23-,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
VRDSBADVLUFDMM-IOAYCALOSA-N

> <FORMULA>
C37H48N6O5

> <MOLECULAR_WEIGHT>
656.828

> <EXACT_MASS>
656.36861867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.01401563902067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.673948807333331

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.345049686403268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.022949252768747

> <JCHEM_PKA_STRONGEST_BASIC>
8.920958053599916

> <JCHEM_POLAR_SURFACE_AREA>
144.65999999999997

> <JCHEM_REFRACTIVITY>
183.4513

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.950  19.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.508  19.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.488  17.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.758  16.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.180  17.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.199  18.737   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.817  15.682   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.775  14.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.846  12.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.301  12.174   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.540  10.653   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.712  12.336   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.394  13.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.557  14.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.109  13.947   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.364  16.014   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.859  17.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.924  18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.310  12.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.715  10.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.204  10.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.820  12.458   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.727  11.588   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.200  12.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.230  13.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.223  10.133   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.710   9.842   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.231   8.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.727   7.513   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.214   7.222   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.561   5.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.033   6.018   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.742   7.531   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.090   8.275   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.104   4.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.703   3.372   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.231   3.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.160   4.409   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.743   9.260   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.751   8.095   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.247   6.640   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.263   8.386   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      13.768   9.842   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      15.280  10.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.272   7.222   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.768   5.767   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.784   7.513   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.792   6.349   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
CONECT   19   13   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23    9   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    8                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31                                                       
CONECT   39   28   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanimidate	Generator

Chemical Formula

C₃₇H₄₈N₆O₅

Average Mass

656.8280 Da

Monoisotopic Mass

656.36862 Da

IUPAC Name

(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/NC(=O)[C@@H](NC(=O)[C@@H]12)[C@@H](C)CC

InChI Identifier

InChI=1S/C37H48N6O5/c1-6-22(3)31(38-5)35(45)41-29(20-25-21-40-28-11-9-8-10-27(25)28)37(47)43-19-17-30-33(43)36(46)42-32(23(4)7-2)34(44)39-18-16-24-12-14-26(48-30)15-13-24/h8-16,18,21-23,29-33,38,40H,6-7,17,19-20H2,1-5H3,(H,39,44)(H,41,45)(H,42,46)/b18-16-/t22-,23-,29-,30-,31-,32-,33-/m0/s1

InChI Key

VRDSBADVLUFDMM-IOAYCALOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 mauritiana	Plant	KNApSAcK

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
Triptan
Alpha-amino acid amide
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.69	ALOGPS
logP	3.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.45 m³·mol⁻¹	ChemAxon
Polarizability	71.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mauritine J (NP0070104)

MOL for NP0070104 (Mauritine J)

3D MOL for NP0070104 (Mauritine J)

3D SDF for NP0070104 (Mauritine J)

3D-SDF for NP0070104 (Mauritine J)

PDB for NP0070104 (Mauritine J)

3D PDB for NP0070104 (Mauritine J)

SMILES for NP0070104 (Mauritine J)

INCHI for NP0070104 (Mauritine J)

Structure for NP0070104 (Mauritine J)

3D Structure for NP0070104 (Mauritine J)