NP-MRD: Showing NP-Card for 2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid (NP0322692)

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Record Information

Version

2.0

Created at

2022-09-12 01:36:53 UTC

Updated at

2022-09-12 01:36:53 UTC

NP-MRD ID

NP0322692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid

Description

2-[(2-{[2-(3-Amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)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. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on 2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122203362D          

 49 50  0  0  0  0            999 V2000
   -9.1705   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.7125    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -4.3749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    4.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    5.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    4.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.4387    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END


  Mrv1652309122203362D          

 49 50  0  0  0  0            999 V2000
   -9.1705   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.7125    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -4.3749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    4.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    5.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    4.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.4387    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
NP0322692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(N)C(O)C(=O)N(C)C(CC[S+](C)[O-])C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N4O9S/c1-5-6-7-8-9-10-27(36)31(41)34(44)39(2)30(19-20-49(4)47)33(43)37-28(21-23-11-15-25(40)16-12-23)32(42)38-29(35(45)46)22-24-13-17-26(48-3)18-14-24/h11-18,27-31,40-41H,5-10,19-22,36H2,1-4H3,(H,37,43)(H,38,42)(H,45,46)

> <INCHI_KEY>
IQSISHQRPPTNJD-UHFFFAOYSA-N

> <FORMULA>
C35H52N4O9S

> <MOLECULAR_WEIGHT>
704.88

> <EXACT_MASS>
704.345500444

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.58893954400708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid

> <JCHEM_LOGP>
0.35266221867863307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.836676767693926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0795189969437473

> <JCHEM_PKA_STRONGEST_BASIC>
8.529114186742389

> <JCHEM_POLAR_SURFACE_AREA>
215.56999999999994

> <JCHEM_REFRACTIVITY>
188.34859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.118  -7.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.588  -8.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.141  -7.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.223  -5.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.693  -6.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.775  -4.810   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.245  -4.987   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.633  -6.400   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.327  -3.750   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.939  -2.337   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.797  -3.927   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.185  -5.340   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.880  -2.690   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.491  -1.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.350  -2.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.738  -4.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.656  -5.517   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -3.044  -6.930   0.000  0.00  0.00           S+1
HETATM   20  C   UNK     0      -1.514  -7.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.962  -8.167   0.000  0.00  0.00           O-1
HETATM   22  C   UNK     0      -2.432  -1.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.044  -0.217   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.902  -1.807   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.016  -0.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.546  -0.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.464   0.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.852   1.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.770   3.139   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.299   2.962   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.217   4.199   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.911   1.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.994   0.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.596   0.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.126   1.019   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.322   2.079   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.290   3.492   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.820   3.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.432   5.082   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.962   5.259   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.574   6.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.656   7.909   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.268   9.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.350  10.558   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.126   7.732   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.514   6.319   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.628   4.729   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.016   6.142   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.158   4.552   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   39                                                       
CONECT   47   37   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoate	Generator
2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulphinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoate	Generator
2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulphinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid	Generator

Chemical Formula

C₃₅H₅₂N₄O₉S

Average Mass

704.8800 Da

Monoisotopic Mass

704.34550 Da

IUPAC Name

2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid

Traditional Name

2-[(2-{[2-(3-amino-2-hydroxy-N-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(=O)N(C)C(CC[S+](C)[O-])C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(OC)C=C1)C(O)=O

InChI Identifier

InChI=1S/C35H52N4O9S/c1-5-6-7-8-9-10-27(36)31(41)34(44)39(2)30(19-20-49(4)47)33(43)37-28(21-23-11-15-25(40)16-12-23)32(42)38-29(35(45)46)22-24-13-17-26(48-3)18-14-24/h11-18,27-31,40-41H,5-10,19-22,36H2,1-4H3,(H,37,43)(H,38,42)(H,45,46)

InChI Key

IQSISHQRPPTNJD-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 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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acyl
Benzenoid
N-acyl-amine
Monosaccharide
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid
Sulfoxide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Sulfinyl compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.35	ChemAxon
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.57 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	188.35 m³·mol⁻¹	ChemAxon
Polarizability	76.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

162815729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
LOTUS database [Link]

Showing NP-Card for 2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid (NP0322692)

MOL for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

3D MOL for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

3D SDF for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

PDB for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

3D PDB for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

SMILES for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

INCHI for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

Structure for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)

3D Structure for NP0322692 (2-[(2-{[2-(3-amino-2-hydroxy-n-methyldecanamido)-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-methoxyphenyl)propanoic acid)