NP-MRD: Showing NP-Card for 5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid (NP0181703)

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Record Information

Version

2.0

Created at

2022-09-03 20:16:29 UTC

Updated at

2022-09-03 20:16:30 UTC

NP-MRD ID

NP0181703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid

Description

Spumigin C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Spumigin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222162D          

 44 46  0  0  1  0            999 V2000
   -6.3568   -4.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -6.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -5.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -5.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -6.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -6.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -7.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6831   -8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032222162D          

 44 46  0  0  1  0            999 V2000
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   -0.6464   -6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -7.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9757   -8.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -8.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -8.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -9.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964  -10.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950  -10.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715  -10.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -6.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -6.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -7.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -5.9131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0792   -5.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -4.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -4.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(N=C(O)[C@@H]1CCCN1C(=O)[C@@H](CCC1=CC=C(O)C=C1)N=C(O)[C@H](O)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N6O8/c31-30(32)33-15-1-3-23(29(43)44)35-26(40)24-4-2-16-36(24)28(42)22(14-9-18-5-10-20(37)11-6-18)34-27(41)25(39)17-19-7-12-21(38)13-8-19/h5-8,10-13,22-25,37-39H,1-4,9,14-17H2,(H,34,41)(H,35,40)(H,43,44)(H4,31,32,33)/t22-,23?,24+,25-/m1/s1

> <INCHI_KEY>
JCBBIZWYSLCGPJ-ZTRUVXPPSA-N

> <FORMULA>
C30H40N6O8

> <MOLECULAR_WEIGHT>
612.684

> <EXACT_MASS>
612.290762272

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1568690705933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-({[(2S)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid

> <JCHEM_LOGP>
0.0943383510504957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7659959191287617

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1817144183345696

> <JCHEM_PKA_STRONGEST_BASIC>
12.043779484368475

> <JCHEM_POLAR_SURFACE_AREA>
245.37999999999994

> <JCHEM_REFRACTIVITY>
170.69110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-({[(2S)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0     -11.866  -8.663   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.858  -9.827   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -11.362 -11.282   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -9.346  -9.536   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -8.337 -10.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.825 -10.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.817 -11.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.305 -11.282   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.297 -12.446   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.801 -13.901   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.313 -14.192   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.793 -15.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.142 -16.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.823 -17.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.659 -16.353   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.258 -14.934   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.463 -13.615   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.207 -12.267   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.077 -13.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.821 -14.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.361 -15.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.105 -16.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.645 -16.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.389 -17.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.593 -19.068   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.337 -20.416   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.054 -19.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.309 -17.690   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.873 -12.327   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.412 -12.356   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.157 -13.705   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.208 -11.038   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.748 -11.067   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.464  -9.689   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.260  -8.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.515  -7.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.311  -5.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.851  -5.734   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.646  -4.415   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.595  -7.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.799  -8.401   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.801  -9.827   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.288  -9.536   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.809  -8.663   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42    8   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀N₆O₈

Average Mass

612.6840 Da

Monoisotopic Mass

612.29076 Da

IUPAC Name

5-carbamimidamido-2-({[(2S)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid

Traditional Name

5-carbamimidamido-2-({[(2S)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCC(N=C(O)[C@@H]1CCCN1C(=O)[C@@H](CCC1=CC=C(O)C=C1)N=C(O)[C@H](O)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C30H40N6O8/c31-30(32)33-15-1-3-23(29(43)44)35-26(40)24-4-2-16-36(24)28(42)22(14-9-18-5-10-20(37)11-6-18)34-27(41)25(39)17-19-7-12-21(38)13-8-19/h5-8,10-13,22-25,37-39H,1-4,9,14-17H2,(H,34,41)(H,35,40)(H,43,44)(H4,31,32,33)/t22-,23?,24+,25-/m1/s1

InChI Key

JCBBIZWYSLCGPJ-ZTRUVXPPSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Arginine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidamide
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxygen 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	0.094	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.38 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	170.69 m³·mol⁻¹	ChemAxon
Polarizability	64.16 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

C00032195

Chemspider ID

64868960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid (NP0181703)

MOL for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

3D MOL for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

3D SDF for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

3D-SDF for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

PDB for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

3D PDB for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

SMILES for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

INCHI for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

Structure for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)

3D Structure for NP0181703 (5-carbamimidamido-2-({[(2s)-1-[(2r)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)pentanoic acid)