NP-MRD: Showing NP-Card for 2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid (NP0251368)

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Record Information

Version

2.0

Created at

2022-09-07 14:32:54 UTC

Updated at

2022-09-07 14:32:54 UTC

NP-MRD ID

NP0251368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid

Description

2-[(1-Hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid is found in Litoria rubella. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216322D          

 30 32  0  0  0  0            999 V2000
    5.4046   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -0.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    3.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    3.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -2.7017    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20  9  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.2382   -3.3018    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.2705   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -2.1512   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -2.1472   -2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.8851   -0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8613   -0.1117   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.7940    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -1.1301    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -1.9590   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -0.0613   -0.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.4710   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.2419   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    0.3720    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    1.7378    1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    2.8058    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.7504    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    4.5388   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    4.1563    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    4.6470   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    4.0914    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    3.0008    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    2.5105    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.0734    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.1537    1.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -0.9587    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.1886    0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -1.7396   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9420   -3.2361   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -3.4296   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -2.2433   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -1.5147   -1.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -1.3981   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.0810    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.9017    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0080   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874   -0.0267    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -1.2937    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.2436    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -2.0439    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -2.0276   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -1.7174   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -2.9348   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.7814   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.2858    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.9538    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    1.5591    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    3.8942   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    5.3504   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    5.4960   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084    4.4964    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    2.5776    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    1.6693    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.4233    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -1.5919   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -3.3465    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -3.8585   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -3.4936    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -4.3797   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.5612   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -2.5726   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.5131   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  1  0
  6  5  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 23 15  1  0
 31 27  1  0
 23 18  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  7 36  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  6 34  1  0
  6 35  1  0
  5 33  1  1
 12 43  1  0
 13 44  1  1
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 26 53  1  0
 27 54  1  6
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
  4 32  1  0
  2  1  1  0
M  END


  Mrv1652309072216322D          

 30 32  0  0  0  0            999 V2000
    5.4046   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -0.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    3.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    3.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -2.7017    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20  9  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C1CCCN1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O3/c1-13(2)10-18(20(23)28)26-22(30)19(27-21(29)17-8-5-9-24-17)11-14-12-25-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,17-19,24-25H,5,8-11H2,1-2H3,(H2,23,28)(H,26,30)(H,27,29)

> <INCHI_KEY>
XQODYAXPPNYXBO-UHFFFAOYSA-N

> <FORMULA>
C22H31N5O3

> <MOLECULAR_WEIGHT>
413.522

> <EXACT_MASS>
413.242689878

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20090330059517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid

> <JCHEM_LOGP>
-1.8810381228244575

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4001406791857796

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8997636234935475

> <JCHEM_PKA_STRONGEST_BASIC>
12.921467915290513

> <JCHEM_POLAR_SURFACE_AREA>
137.07999999999998

> <JCHEM_REFRACTIVITY>
125.84039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.089  -5.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.422  -5.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.756  -5.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.422  -3.503   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.756  -2.733   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.756  -1.193   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.090  -0.423   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.423  -1.193   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.090   1.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.423   1.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.423   3.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.177   4.332   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.653   5.797   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.193   5.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.224   6.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.730   6.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.206   5.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.175   4.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.669   4.332   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.756   1.887   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.422   1.117   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.422  -0.423   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.089   1.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.928   3.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.421   3.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.651   2.405   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.682   1.260   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.090  -3.503   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      15.423  -2.733   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      14.090  -5.043   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
2-[(1-Hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidate	Generator

Chemical Formula

C₂₂H₃₁N₅O₃

Average Mass

413.5220 Da

Monoisotopic Mass

413.24269 Da

IUPAC Name

2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid

Traditional Name

2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C1CCCN1)C(O)=N

InChI Identifier

InChI=1S/C22H31N5O3/c1-13(2)10-18(20(23)28)26-22(30)19(27-21(29)17-8-5-9-24-17)11-14-12-25-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,17-19,24-25H,5,8-11H2,1-2H3,(H2,23,28)(H,26,30)(H,27,29)

InChI Key

XQODYAXPPNYXBO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litoria rubella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
Fatty acyl
Substituted pyrrole
Benzenoid
Pyrrolidine
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	-1.9	ChemAxon
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	12.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	137.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.84 m³·mol⁻¹	ChemAxon
Polarizability	44.2 Å³	ChemAxon
Number of Rings	3	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

85708564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid (NP0251368)

MOL for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

3D MOL for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

3D SDF for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

3D-SDF for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

PDB for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

3D PDB for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

SMILES for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

INCHI for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

Structure for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)

3D Structure for NP0251368 (2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1h-indol-3-yl)propylidene)amino]-4-methylpentanimidic acid)