NP-MRD: Showing NP-Card for 3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0171757)

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Record Information

Version

2.0

Created at

2022-09-03 08:24:10 UTC

Updated at

2022-09-03 08:24:10 UTC

NP-MRD ID

NP0171757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

Description

3-(4-Aminobutyl)-21-benzyl-9,15,24-tris(butan-2-yl)-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 3-(4-aminobutyl)-21-benzyl-9,15,24-tris(butan-2-yl)-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210242D          

 64 65  0  0  0  0            999 V2000
    4.6064    9.2747    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
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M  END

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032210242D          

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M  END
> <DATABASE_ID>
NP0171757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(C)N=C(O)C(N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C1O)C(C)C)C(C)CC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)53-36(27(6)7)44(61)50-33(22-18-19-23-48)41(58)55-38(29(9)13-2)46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)56-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,61)(H,51,59)(H,52,63)(H,53,64)(H,54,57)(H,55,58)(H,56,60)

> <INCHI_KEY>
IEWHPTFFMRBBPQ-UHFFFAOYSA-N

> <FORMULA>
C47H79N9O8

> <MOLECULAR_WEIGHT>
898.204

> <EXACT_MASS>
897.60516054

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.59771421391133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-aminobutyl)-21-benzyl-9,15,24-tris(butan-2-yl)-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
9.926903753333335

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4141158878235247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.001597229860649

> <JCHEM_POLAR_SURFACE_AREA>
286.74

> <JCHEM_REFRACTIVITY>
247.94300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <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  C   UNK     0       8.599  17.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.829  15.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.289  15.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.519  17.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.519  14.645   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.979  14.645   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.580  16.133   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.669  17.222   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.092  16.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.694  18.019   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.003  15.443   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.330  16.213   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.330  17.753   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.664  15.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.998  16.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.331  15.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.998  17.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.664  18.523   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.664  13.903   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.151  13.504   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.240  14.593   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.550  12.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.038  11.618   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.126  12.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.614  12.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.728  14.194   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.461  10.927   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.231   9.594   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.771   9.594   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.461   8.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.231   6.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.771   6.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.541   5.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.081   5.593   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.851   6.926   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.081   8.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.541   8.260   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -0.921   8.260   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.522   6.773   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.611   5.684   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.965   6.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.364   4.886   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.275   3.798   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.851   4.488   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.250   3.000   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       2.054   7.463   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.388   6.693   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.388   5.153   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.721   7.463   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.055   6.693   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.389   7.463   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.722   6.693   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.056   7.463   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      10.056   9.003   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       4.721   9.003   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       6.209   9.402   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.298   8.313   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.607  10.889   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.095  11.288   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.494  12.775   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.184  10.199   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       5.519  11.978   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       6.289  13.312   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.829  13.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   63                                                  
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   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   49   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   58   63                                                       
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₉N₉O₈

Average Mass

898.2040 Da

Monoisotopic Mass

897.60516 Da

IUPAC Name

3-(4-aminobutyl)-21-benzyl-9,15,24-tris(butan-2-yl)-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

Traditional Name

3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(C)N=C(O)C(N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C1O)C(C)C)C(C)CC)C(C)CC

InChI Identifier

InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)53-36(27(6)7)44(61)50-33(22-18-19-23-48)41(58)55-38(29(9)13-2)46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)56-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,61)(H,51,59)(H,52,63)(H,53,64)(H,54,57)(H,55,58)(H,56,60)

InChI Key

IEWHPTFFMRBBPQ-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 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
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Amine
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen 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	3.56	ALOGPS
logP	9.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	286.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	247.94 m³·mol⁻¹	ChemAxon
Polarizability	101.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133052625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0171757)

MOL for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D MOL for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D SDF for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D-SDF for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

PDB for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D PDB for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

SMILES for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

INCHI for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

Structure for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D Structure for NP0171757 (3-(4-aminobutyl)-21-benzyl-6-isopropyl-12-methyl-18-(2-methylpropyl)-9,15,24-tris(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)