NP-MRD: Showing NP-Card for 2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0316617)

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Record Information

Version

2.0

Created at

2022-09-11 15:55:07 UTC

Updated at

2022-09-11 15:55:07 UTC

NP-MRD ID

NP0316617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Description

2-[({1-[2-(2-{[10,10-Dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217552D          

 57 59  0  0  0  0            999 V2000
   -0.6382  -13.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527  -13.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0684  -12.2962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540  -11.0587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382  -11.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763  -13.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908  -11.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052  -12.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197  -11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197  -11.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052  -10.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -8.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342  -10.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052  -13.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908  -13.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197  -13.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342  -13.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197  -14.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052  -14.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908  -14.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058  -13.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763  -14.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342  -14.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486  -14.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342  -15.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667  -16.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217  -16.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467  -16.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016  -16.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862  -15.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578  -15.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993  -16.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839  -16.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401  -15.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116  -14.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962  -13.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093  -14.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940  -14.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378  -15.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532  -15.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970  -16.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817  -16.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255  -17.4823    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
    6.3055   -0.3237   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.1455   -1.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    1.1477   -0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2963    0.8938    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    0.6884    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    1.8795   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266    1.5603   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    1.1646    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    2.2142    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792    1.7530    2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2274    1.4076    2.3317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9305    0.2901    3.6853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    1.8058    0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5586    2.4009   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.8446    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    0.3299    1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.5436   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.2883    0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3077   -1.6806    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -2.4466   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.4590   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -3.1963   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -3.9279   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -4.6470   -2.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -3.9189   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.1838   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.2757   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.0336   -2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -0.5466   -1.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.4709   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5516   -2.2902   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.9266    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -2.9566    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -4.4219   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    0.1076   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.3630   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.4855   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.2968   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    3.5257    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    3.3451    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    2.4412   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5741    1.9887   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.3409   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397    2.1548    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277    1.6939    0.4783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8948    0.3930    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071   -0.0459    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7582   -0.7718   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9679   -0.9940    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2465    1.7935    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -0.0099    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -0.2428   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4450    2.6873    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    2.2153   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193    0.7786   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    2.4613   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895    0.9456    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    0.2327    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083    3.1006    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    2.4298    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697    2.5932    3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3510   -1.9585    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -4.9525    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0316617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CCCCCCC(Cl)Cl)C(O)C(O)=NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H59Cl2N5O9/c1-25(2)22-34(40(55)48-21-9-11-33(48)37(52)46-32(41(56)57)24-27-15-19-29(50)20-16-27)47(4)39(54)31(23-26-13-17-28(49)18-14-26)45-38(53)36(51)30(44-3)10-7-5-6-8-12-35(42)43/h13-20,25,30-36,44,49-51H,5-12,21-24H2,1-4H3,(H,45,53)(H,46,52)(H,56,57)

> <INCHI_KEY>
FPYHKGATFMPWIC-UHFFFAOYSA-N

> <FORMULA>
C41H59Cl2N5O9

> <MOLECULAR_WEIGHT>
836.85

> <EXACT_MASS>
835.3689839

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.25186623328739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
3.4930362334203893

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5712558153254634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9873993471218143

> <JCHEM_PKA_STRONGEST_BASIC>
10.23169591790861

> <JCHEM_POLAR_SURFACE_AREA>
215.82

> <JCHEM_REFRACTIVITY>
218.59980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.191 -25.263   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.525 -24.493   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.525 -22.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.859 -22.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.192 -22.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.526 -22.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.860 -22.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.193 -22.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.527 -22.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.861 -22.183   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0     -13.194 -22.953   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0     -11.861 -20.643   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -1.191 -22.183   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.191 -20.643   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.142 -22.953   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.142 -24.493   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.476 -22.183   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.810 -22.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.143 -22.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.143 -20.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.810 -19.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.810 -18.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.143 -17.563   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.143 -16.023   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.477 -18.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.477 -19.873   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.810 -24.493   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.476 -25.263   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.143 -25.263   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.477 -24.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.143 -26.803   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.810 -27.573   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.476 -26.803   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.571 -25.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.142 -27.573   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.477 -27.573   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.811 -26.803   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.477 -29.113   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.231 -30.018   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.707 -31.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.247 -31.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.723 -30.018   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.188 -29.542   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.508 -28.036   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       9.332 -30.573   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.797 -30.097   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.117 -28.590   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.582 -28.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.902 -26.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.366 -26.132   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.511 -27.163   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.975 -26.687   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.191 -28.669   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.726 -29.145   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.941 -31.127   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.406 -30.651   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.621 -32.634   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   46   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₁H₅₉Cl₂N₅O₉

Average Mass

836.8500 Da

Monoisotopic Mass

835.36898 Da

IUPAC Name

2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(CCCCCCC(Cl)Cl)C(O)C(O)=NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C41H59Cl2N5O9/c1-25(2)22-34(40(55)48-21-9-11-33(48)37(52)46-32(41(56)57)24-27-15-19-29(50)20-16-27)47(4)39(54)31(23-26-13-17-28(49)18-14-26)45-38(53)36(51)30(44-3)10-7-5-6-8-12-35(42)43/h13-20,25,30-36,44,49-51H,5-12,21-24H2,1-4H3,(H,45,53)(H,46,52)(H,56,57)

InChI Key

FPYHKGATFMPWIC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.49	ChemAxon
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.82 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	218.6 m³·mol⁻¹	ChemAxon
Polarizability	88.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163129587

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-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0316617)

MOL for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0316617 (2-[({1-[2-(2-{[10,10-dichloro-1,2-dihydroxy-3-(methylamino)decylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)