NP-MRD: Showing NP-Card for 2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid (NP0321083)

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Record Information

Version

2.0

Created at

2022-09-11 23:06:02 UTC

Updated at

2022-09-11 23:06:02 UTC

NP-MRD ID

NP0321083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

Description

2-({1-Hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}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-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201062D          

 51 53  0  0  0  0            999 V2000
   -4.8094    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    3.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    6.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    7.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    9.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   10.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    9.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    5.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -0.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -2.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 30  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 46 51  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    1.6600    4.3286   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    3.4729   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.0150   -0.9467 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3988    1.6705   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.0768    0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6350   -0.3078   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.2748    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.7430   -1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.2086   -2.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5755   -2.4276   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.9292   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -1.3511   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -0.8782   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -0.9610    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -0.5258    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    0.0730    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -0.6845    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0610   -0.9636    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -0.5097    2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   -1.7260    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.5470    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.0160    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.3772   -3.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -0.8801   -4.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.8650   -3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.1388    1.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    1.5677    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8475    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.4971   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.9299    1.9407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2376   -0.4253    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.4511    1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823    1.0481    1.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    2.1846    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.2582    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2427    2.8543    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    1.4588    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    1.4255    0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    0.5647   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    0.6852   -1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.4788   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1562   -0.6432    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286   -1.8340   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2161   -2.8461   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1246   -3.0389   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1458   -3.9702   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2729   -4.7278   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3574   -4.5171    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3505   -3.5993    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    4.2065   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    3.9527   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    5.3818   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7984   -1.0365   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5845   -0.9923    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5200   -2.5011   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6244   -3.4287    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
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M  END


  Mrv1652309122201062D          

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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0321083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N(C)C(=O)C(CO)N=C(O)C1CCCN1C(=O)C(O)CC1=CC=CC=C1)C(O)=NC(CC1=CC=C(OCC=C(C)C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)

> <INCHI_KEY>
HGRKCBGERCWAPT-UHFFFAOYSA-N

> <FORMULA>
C38H52N4O9

> <MOLECULAR_WEIGHT>
708.853

> <EXACT_MASS>
708.37342927

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.58057278790184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

> <JCHEM_LOGP>
4.319025869000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.263622645303674

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6081529475536853

> <JCHEM_PKA_STRONGEST_BASIC>
0.8003172242783388

> <JCHEM_POLAR_SURFACE_AREA>
192.79

> <JCHEM_REFRACTIVITY>
191.61829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}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      -8.978   0.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.644   1.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.644   3.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.978   3.821   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.310   3.821   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.310   5.361   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.976   6.131   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -7.644   6.131   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.644   7.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.978   8.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.978   9.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.311  10.751   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.311  12.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.978  13.061   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.978  14.601   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.644  15.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.644  16.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.310  17.681   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.310  19.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.976  16.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.644  12.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.644  10.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.310   8.441   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.310   9.981   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.976   7.671   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -4.976   3.051   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.643   3.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.976   1.511   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.310   0.741   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.643   0.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.309   1.511   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.309   3.051   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.643  -0.799   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.976  -1.569   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.310  -0.799   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.976  -3.109   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.222  -4.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.746  -5.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.206  -5.479   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.731  -4.014   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.266  -3.538   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.946  -2.032   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.122  -4.569   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.442  -6.075   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.343  -4.093   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.663  -2.587   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.481  -1.556   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.161  -0.050   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.304   0.426   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.448  -0.604   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.128  -2.111   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21   11                                                       
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate	Generator

Chemical Formula

C₃₈H₅₂N₄O₉

Average Mass

708.8530 Da

Monoisotopic Mass

708.37343 Da

IUPAC Name

2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N(C)C(=O)C(CO)N=C(O)C1CCCN1C(=O)C(O)CC1=CC=CC=C1)C(O)=NC(CC1=CC=C(OCC=C(C)C)C=C1)C(O)=O

InChI Identifier

InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)

InChI Key

HGRKCBGERCWAPT-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 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
Phenylalanine or derivatives
Isoleucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol ether
Pyrrolidine carboxylic acid or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
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	4.32	ChemAxon
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	0.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.79 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	191.62 m³·mol⁻¹	ChemAxon
Polarizability	74.58 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

162985944

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-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid (NP0321083)

MOL for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

3D MOL for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

3D SDF for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

3D-SDF for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

PDB for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

3D PDB for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

SMILES for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

INCHI for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

Structure for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)

3D Structure for NP0321083 (2-({1-hydroxy-2-[3-hydroxy-2-({hydroxy[1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-n-methylpropanamido]-3-methylpentylidene}amino)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid)