NP-MRD: Showing NP-Card for 2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid (NP0255497)

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Record Information

Version

1.0

Created at

2022-09-07 20:01:11 UTC

Updated at

2022-09-07 20:01:11 UTC

NP-MRD ID

NP0255497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid

Description

2-Amino-N-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]Tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid is found in Niphates olemda. 2-Amino-N-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]Tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513392D          

 63 71  0  0  0  0            999 V2000
    0.1628    3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 16 24  1  0  0  0  0
 19 24  1  0  0  0  0
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M  END

     RDKit          3D

115123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161513392D          

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M  END
> <DATABASE_ID>
NP0255497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(C)NC(=O)C(CC2=CN(C3=CC=CC=C23)C23CC(NC1=O)C(=O)N1C(CC4=CC=CC=C4)C(=O)N(C21)C1=CC=CC=C31)NC(=O)C(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H52N8O6/c1-28(2)22-36-45(61)54-38-26-49(34-19-11-13-21-40(34)56-47(63)41(57(46(38)62)48(49)56)24-31-16-8-5-9-17-31)55-27-32(33-18-10-12-20-39(33)55)25-37(44(60)51-29(3)42(58)52-36)53-43(59)35(50)23-30-14-6-4-7-15-30/h4-21,27-29,35-38,41,48H,22-26,50H2,1-3H3,(H,51,60)(H,52,58)(H,53,59)(H,54,61)

> <INCHI_KEY>
OPQHNERZELMQDK-UHFFFAOYSA-N

> <FORMULA>
C49H52N8O6

> <MOLECULAR_WEIGHT>
849.005

> <EXACT_MASS>
848.400981426

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
93.0440783062447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[23-benzyl-14-methyl-17-(2-methylpropyl)-12,15,18,21,24-pentaoxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),26,28,30-heptaen-11-yl]-3-phenylpropanamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.055483158333332

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.24812523057171

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.670669607000276

> <JCHEM_PKA_STRONGEST_BASIC>
7.70818235135553

> <JCHEM_POLAR_SURFACE_AREA>
187.97

> <JCHEM_REFRACTIVITY>
233.8497999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[23-benzyl-14-methyl-17-(2-methylpropyl)-12,15,18,21,24-pentaoxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),26,28,30-heptaen-11-yl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.304   5.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.162   5.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.304   6.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.485   3.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.343   2.674   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.020   4.180   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.446   4.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.588   3.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.770   6.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.628   7.191   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.235   6.630   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.377   5.597   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.843   6.070   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.054   4.091   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.196   3.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.872   1.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.406   1.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.083  -0.425   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.617  -1.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.078  -2.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.584  -2.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.617  -1.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.145  -0.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.639   0.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.617  -0.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.475   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.991  -0.337   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.133   0.696   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.809   2.201   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.951   3.235   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.868  -1.722   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.390  -1.961   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.686  -2.709   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.627  -4.248   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.837  -5.199   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.618  -6.724   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.189  -7.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.031  -8.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.180  -9.772   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.610  -9.200   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.829  -7.676   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.855  -4.667   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.386  -6.113   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       1.712  -3.388   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.760  -2.177   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.157  -2.857   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.519  -3.575   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.823  -2.755   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.764  -1.216   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.402  -0.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.099  -1.318   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.520   4.564   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       6.662   3.531   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.127   4.003   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.338   2.025   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       6.334   0.485   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       7.480   0.992   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.946   1.465   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.269   2.970   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.735   3.443   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.877   2.410   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.553   0.904   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.088   0.431   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   52                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   19                                                  
CONECT   25   18   26   45   51                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   45                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44   25   33                                                  
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   25   46                                                  
CONECT   52   14   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1,.1,.0,.0,.0,]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidate	Generator
2-Amino-N-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidate	Generator

Chemical Formula

C₄₉H₅₂N₈O₆

Average Mass

849.0050 Da

Monoisotopic Mass

848.40098 Da

IUPAC Name

2-amino-N-[23-benzyl-14-methyl-17-(2-methylpropyl)-12,15,18,21,24-pentaoxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),26,28,30-heptaen-11-yl]-3-phenylpropanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(C)NC(=O)C(CC2=CN(C3=CC=CC=C23)C23CC(NC1=O)C(=O)N1C(CC4=CC=CC=C4)C(=O)N(C21)C1=CC=CC=C31)NC(=O)C(N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C49H52N8O6/c1-28(2)22-36-45(61)54-38-26-49(34-19-11-13-21-40(34)56-47(63)41(57(46(38)62)48(49)56)24-31-16-8-5-9-17-31)55-27-32(33-18-10-12-20-39(33)55)25-37(44(60)51-29(3)42(58)52-36)53-43(59)35(50)23-30-14-6-4-7-15-30/h4-21,27-29,35-38,41,48H,22-26,50H2,1-3H3,(H,51,60)(H,52,58)(H,53,59)(H,54,61)

InChI Key

OPQHNERZELMQDK-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

Species Name	Source	Reference
Cribrochalina olemda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Pyridoindolone
Alpha-carboline
Macrolactam
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole or derivatives
Indole
Imidazopyridine
Aralkylamine
Piperidinone
Delta-lactam
Pyridine
Imidazolidinone
Piperidine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrole
Imidazolidine
Cyclic carboximidic acid
Heteroaromatic compound
Carboxamide group
Amino acid or derivatives
Lactam
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic oxide
Amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	4.06	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	233.85 m³·mol⁻¹	ChemAxon
Polarizability	93.04 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

73191339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid (NP0255497)

MOL for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

3D MOL for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

3D SDF for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

3D-SDF for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

PDB for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

3D PDB for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

SMILES for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

INCHI for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

Structure for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)

3D Structure for NP0255497 (2-amino-n-[23-benzyl-12,15,18-trihydroxy-14-methyl-17-(2-methylpropyl)-21,24-dioxo-2,13,16,19,22,25-hexaazaheptacyclo[18.11.1.1¹,²².1²,⁹.0³,⁸.0²⁶,³¹.0²⁵,³³]tetratriaconta-3,5,7,9(34),12,15,18,26,28,30-decaen-11-yl]-3-phenylpropanimidic acid)