NP-MRD: Showing NP-Card for (2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid (NP0280704)

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Record Information

Version

2.0

Created at

2022-09-09 06:38:31 UTC

Updated at

2022-09-09 06:38:31 UTC

NP-MRD ID

NP0280704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid

Description

(2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208382D          

 29 30  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    7.1569    1.6401   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    1.8273    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    0.8886    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2164   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -1.1368   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.9891    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0871    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    1.0339    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    2.1261    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    2.3764    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.0605    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7739   -1.8673    1.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1335   -3.0734    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.6860    1.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.6345    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.6685   -0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    0.6579   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    0.4529    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.9109   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.6446   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.6531   -0.1924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4873   -0.1642    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    1.9799    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343    2.7859   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732    1.7598    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -2.2148   -1.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.8856   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -2.9862   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.2940   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    1.5039   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    0.7291   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    2.5354   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -0.3057   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.1815    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    1.3906    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.7706    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    3.0788    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.9979    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -1.9389    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -3.9353    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -3.4249   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -2.8835    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -2.0235   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0188   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    1.4276    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    1.2611   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    0.0564   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.8458    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -0.6624    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    2.5553    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    3.4124   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    3.4220   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9290    2.1253   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9499    2.6972    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607    1.4555   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655    0.9944    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -0.7436   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -0.0727   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.7661   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -3.0850   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -3.9424   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -3.0155   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.9197   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 29  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  1
 13 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv1652309092208382D          

 29 30  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@@H]([C@H](C)N=C(O)CN=C(O)[C@@H](N)C(C)C)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N4O4/c1-12(2)19(22)21(27)23-11-18(26)24-13(3)20-15-10-17(29-6)16(28-5)9-14(15)7-8-25(20)4/h9-10,12-13,19-20H,7-8,11,22H2,1-6H3,(H,23,27)(H,24,26)/t13-,19-,20+/m0/s1

> <INCHI_KEY>
WZFBAZHBMOAWPY-QTJFZDIUSA-N

> <FORMULA>
C21H34N4O4

> <MOLECULAR_WEIGHT>
406.527

> <EXACT_MASS>
406.258005591

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.340867041693606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid

> <JCHEM_LOGP>
-2.754241602866919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.53649903238797

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.082557089636579

> <JCHEM_PKA_STRONGEST_BASIC>
9.689831629784678

> <JCHEM_POLAR_SURFACE_AREA>
112.89999999999999

> <JCHEM_REFRACTIVITY>
113.0154

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   26                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidate	Generator

Chemical Formula

C₂₁H₃₄N₄O₄

Average Mass

406.5270 Da

Monoisotopic Mass

406.25801 Da

IUPAC Name

(2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid

Traditional Name

(2S)-2-amino-N-({[(1S)-1-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-C-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@@H]([C@H](C)N=C(O)CN=C(O)[C@@H](N)C(C)C)N(C)CC2

InChI Identifier

InChI=1S/C21H34N4O4/c1-12(2)19(22)21(27)23-11-18(26)24-13(3)20-15-10-17(29-6)16(28-5)9-14(15)7-8-25(20)4/h9-10,12-13,19-20H,7-8,11,22H2,1-6H3,(H,23,27)(H,24,26)/t13-,19-,20+/m0/s1

InChI Key

WZFBAZHBMOAWPY-QTJFZDIUSA-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Amine
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	-2.8	ChemAxon
pKa (Strongest Acidic)	2.08	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.02 m³·mol⁻¹	ChemAxon
Polarizability	44.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162990800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid (NP0280704)

MOL for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

3D MOL for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

3D SDF for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

3D-SDF for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

PDB for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

3D PDB for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

SMILES for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

INCHI for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

Structure for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)

3D Structure for NP0280704 ((2s)-2-amino-n-({[(1s)-1-[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]ethyl]-c-hydroxycarbonimidoyl}methyl)-3-methylbutanimidic acid)