NP-MRD: Showing NP-Card for 2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid (NP0222162)

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Record Information

Version

2.0

Created at

2022-09-05 23:55:28 UTC

Updated at

2022-09-05 23:55:29 UTC

NP-MRD ID

NP0222162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid

Description

2-({2-[(2-Amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3H-indol-3-yl)propanoic 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 2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201552D          

 53 56  0  0  0  0            999 V2000
    0.8259   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -3.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    3.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    4.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.8274    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END


  Mrv1652309062201552D          

 53 56  0  0  0  0            999 V2000
    0.8259   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -3.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    3.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    4.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.8274    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CC1C=NC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20-21,25,27-28,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)

> <INCHI_KEY>
UBPGEGIGRJTYJH-UHFFFAOYSA-N

> <FORMULA>
C37H44N6O10

> <MOLECULAR_WEIGHT>
732.791

> <EXACT_MASS>
732.311891641

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.43150443396203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3H-indol-3-yl)propanoic acid

> <JCHEM_LOGP>
3.623845355022325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.6123863176755515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9199549141165746

> <JCHEM_PKA_STRONGEST_BASIC>
9.278237755803037

> <JCHEM_POLAR_SURFACE_AREA>
286.96000000000004

> <JCHEM_REFRACTIVITY>
197.1776

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0       1.542  -0.112   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.875   0.658   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.209  -0.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.543   0.658   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.876  -0.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.210   0.658   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.544  -0.112   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.544  -1.652   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.210  -2.422   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.877  -2.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.211  -1.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.545  -2.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.545  -3.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.211  -4.732   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.211  -6.272   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.877  -3.962   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.544  -4.732   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.875   2.198   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.542   2.968   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.209   2.968   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.209   4.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.543   5.278   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.876   4.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.210   5.278   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.544   4.508   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.877   5.278   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.211   4.508   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.211   2.968   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.545   5.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.545   6.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.878   7.588   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.212   6.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.212   5.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.546   4.508   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.878   4.508   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.878   2.968   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.875   5.278   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.542   4.508   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       2.875   6.818   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.542   7.588   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.542   9.128   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.875   9.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.036  11.429   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.543  11.750   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.313  10.416   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.819  10.096   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.295   8.631   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.264   7.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.758   7.807   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.282   9.271   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.208   6.818   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.126   7.588   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.208   5.278   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   42                                                  
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3H-indol-3-yl)propanoate	Generator

Chemical Formula

C₃₇H₄₄N₆O₁₀

Average Mass

732.7910 Da

Monoisotopic Mass

732.31189 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

NC(CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CC1C=NC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20-21,25,27-28,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)

InChI Key

UBPGEGIGRJTYJH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Imine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary 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	3.62	ChemAxon
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	286.96 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	197.18 m³·mol⁻¹	ChemAxon
Polarizability	78.43 Å³	ChemAxon
Number of Rings	4	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

162982896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid (NP0222162)

MOL for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

3D MOL for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

3D SDF for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

3D-SDF for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

PDB for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

3D PDB for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

SMILES for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

INCHI for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

Structure for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)

3D Structure for NP0222162 (2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(3h-indol-3-yl)propanoic acid)