NP-MRD: Showing NP-Card for (2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid (NP0227645)

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Record Information

Version

2.0

Created at

2022-09-06 07:02:16 UTC

Updated at

2022-09-06 07:02:17 UTC

NP-MRD ID

NP0227645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid

Description

(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulfooxy)propylidene]amino}-3-methylbutanoyl]-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid is found in Lamellodysidea chlorea. Based on a literature review very few articles have been published on (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulfooxy)propylidene]amino}-3-methylbutanoyl]-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209022D          

 42 44  0  0  1  0            999 V2000
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 39 16  1  6  0  0  0
 13 40  1  0  0  0  0
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 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062209022D          

 42 44  0  0  1  0            999 V2000
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   -2.8300   -1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -1.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.3372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6477   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -2.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -2.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9920   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610   -1.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -2.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -3.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0282   -4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -4.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2657   -5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -3.7267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0907   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -3.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6038   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 30  1  0  0  0  0
 17 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 16  1  6  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](COS(O)(=O)=O)C(O)=N[C@@H](C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N6O10S/c1-13(2)21(29-23(35)20(40-3)12-41-42(37,38)39)24(36)31-16-10-19(33)18(32)9-15(16)8-17(31)22(34)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-33H,4,6-12H2,1-3H3,(H3,26,27)(H,28,34)(H,29,35)(H,37,38,39)/t15-,16+,17+,18+,19+,20-,21+/m1/s1

> <INCHI_KEY>
RAKBHGFGBPSKNX-XYIAWKELSA-N

> <FORMULA>
C25H42N6O10S

> <MOLECULAR_WEIGHT>
618.7

> <EXACT_MASS>
618.26831275

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.82596739129634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydro-1H-indol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid

> <JCHEM_LOGP>
-2.7858684291636155

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1156551504453955

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.956786287485861

> <JCHEM_PKA_STRONGEST_BASIC>
11.572023121369453

> <JCHEM_POLAR_SURFACE_AREA>
248.4

> <JCHEM_REFRACTIVITY>
159.67530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic 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  C   UNK     0      -8.212  -2.099   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.892  -3.605   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.427  -4.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.107  -5.587   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.251  -6.618   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0      -6.931  -8.124   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      -6.611  -9.631   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.425  -7.804   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.438  -8.444   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.283  -3.051   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.603  -1.544   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.818  -3.527   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.674  -2.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.209  -2.972   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.065  -1.941   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.889  -4.478   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.518  -5.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.852  -4.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.852  -2.795   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.185  -5.105   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.519  -4.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.853  -5.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.186  -4.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.347  -2.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.854  -2.483   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.624  -3.817   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.155  -3.978   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.061  -2.732   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      11.782  -5.384   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.593  -4.961   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.357  -6.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.149  -6.956   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.919  -8.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.459  -8.290   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.229  -9.624   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.229  -6.956   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.769  -6.956   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.459  -5.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.919  -5.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.994  -0.990   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.849   0.041   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.458  -0.514   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   23                                                       
CONECT   31   17   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   16                                                  
CONECT   40   13   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2S,3AR,5S,6S,7as)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulfooxy)propylidene]amino}-3-methylbutanoyl]-octahydro-1H-indole-2-carboximidate	Generator
(2S,3AR,5S,6S,7as)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulphooxy)propylidene]amino}-3-methylbutanoyl]-octahydro-1H-indole-2-carboximidate	Generator
(2S,3AR,5S,6S,7as)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulphooxy)propylidene]amino}-3-methylbutanoyl]-octahydro-1H-indole-2-carboximidic acid	Generator

Chemical Formula

C₂₅H₄₂N₆O₁₀S

Average Mass

618.7000 Da

Monoisotopic Mass

618.26831 Da

IUPAC Name

(2R)-N-[(2S)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydro-1H-indol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid

Traditional Name

(2R)-N-[(2S)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid

CAS Registry Number

Not Available

SMILES

CO[C@H](COS(O)(=O)=O)C(O)=N[C@@H](C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N

InChI Identifier

InChI=1S/C25H42N6O10S/c1-13(2)21(29-23(35)20(40-3)12-41-42(37,38)39)24(36)31-16-10-19(33)18(32)9-15(16)8-17(31)22(34)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-33H,4,6-12H2,1-3H3,(H3,26,27)(H,28,34)(H,29,35)(H,37,38,39)/t15-,16+,17+,18+,19+,20-,21+/m1/s1

InChI Key

RAKBHGFGBPSKNX-XYIAWKELSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lamellodysidea chlorea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Indole or derivatives
N-acylpyrrolidine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Guanidine
Carboxamide group
1,2-diol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.8	ChemAxon
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	11.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.68 m³·mol⁻¹	ChemAxon
Polarizability	62.83 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163190553

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid (NP0227645)

MOL for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

3D MOL for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

3D SDF for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

3D-SDF for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

PDB for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

3D PDB for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

SMILES for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

INCHI for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

Structure for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)

3D Structure for NP0227645 ((2r)-n-[(2s)-1-[(2s,3ar,5s,6s,7as)-2-{[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxy-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxy-3-(sulfooxy)propanimidic acid)