NP-MRD: Showing NP-Card for [9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid (NP0164810)

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Record Information

Version

2.0

Created at

2022-09-02 23:45:37 UTC

Updated at

2022-09-02 23:45:37 UTC

NP-MRD ID

NP0164810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid

Description

2-[9,24-Dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]Triaconta-10,13,22,25-tetraen-21-yl]acetic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 2-[9,24-Dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]Triaconta-10,13,22,25-tetraen-21-yl]acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513592D          

 62 67  0  0  0  0            999 V2000
    7.1992   -3.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231    3.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    6.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    6.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  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  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 60 61  1  0  0  0  0
  8 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
    5.3024    1.4886    3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.7825    2.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4664    3.8211    3.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    3.3778    1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    2.4748    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.2927   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    1.8884   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.8041   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0556    1.2543   -1.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    2.5181   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.5778   -3.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    3.8154   -1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8743    4.6951   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    5.9665   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    5.4413   -2.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3828    3.3773   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1062   -3.3032   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6970   -1.3861    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251513592D          

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M  END
> <DATABASE_ID>
NP0164810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC1NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H56N10O9/c44-43(45)46-19-7-15-28-36(56)49-30(24-27-13-5-2-6-14-27)40(60)53-22-10-18-34(53)42(62)52-21-9-17-33(52)39(59)48-29(23-26-11-3-1-4-12-26)37(57)50-31(25-35(54)55)41(61)51-20-8-16-32(51)38(58)47-28/h1-6,11-14,28-34H,7-10,15-25H2,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,54,55)(H4,44,45,46)

> <INCHI_KEY>
AFISAWGAPBROEZ-UHFFFAOYSA-N

> <FORMULA>
C43H56N10O9

> <MOLECULAR_WEIGHT>
856.982

> <EXACT_MASS>
856.423173423

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.29653357973014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triacontan-21-yl]acetic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.8221105086090703

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.476837789897408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.610492981793881

> <JCHEM_PKA_STRONGEST_BASIC>
11.903723627986214

> <JCHEM_POLAR_SURFACE_AREA>
276.53

> <JCHEM_REFRACTIVITY>
232.8483

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triacontan-21-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0      13.438  -6.784   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.187  -5.438   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.727  -5.413   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      13.396  -4.117   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.144  -2.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.276   8.198   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.388   9.263   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.643   6.702   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.530  11.706   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.788  12.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.648  14.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.907  15.015   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.305  14.369   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.445  12.836   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.186  11.948   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.215  11.669   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.314  10.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.337   8.812   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.112   7.947   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.786   8.052   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.862  -0.879   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.343  -1.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.364   0.056   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.904   1.498   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.422   1.752   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.022  -0.153   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   61                                                  
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   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   52   61                                                       
CONECT   61   60    8   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-[9,24-Dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0,.0,]triaconta-10,13,22,25-tetraen-21-yl]acetate	Generator
2-[9,24-Dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetate	Generator

Chemical Formula

C₄₃H₅₆N₁₀O₉

Average Mass

856.9820 Da

Monoisotopic Mass

856.42317 Da

IUPAC Name

2-[9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triacontan-21-yl]acetic acid

Traditional Name

[9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triacontan-21-yl]acetic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCC1NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C43H56N10O9/c44-43(45)46-19-7-15-28-36(56)49-30(24-27-13-5-2-6-14-27)40(60)53-22-10-18-34(53)42(62)52-21-9-17-33(52)39(59)48-29(23-26-11-3-1-4-12-26)37(57)50-31(25-35(54)55)41(61)51-20-8-16-32(51)38(58)47-28/h1-6,11-14,28-34H,7-10,15-25H2,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,54,55)(H4,44,45,46)

InChI Key

AFISAWGAPBROEZ-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Guanidine
Lactam
Carboximidamide
Azacycle
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Imine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	0.41	ALOGPS
logP	-2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	276.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	232.85 m³·mol⁻¹	ChemAxon
Polarizability	87.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75149358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid (NP0164810)

MOL for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

3D MOL for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

3D SDF for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

3D-SDF for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

PDB for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

3D PDB for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

SMILES for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

INCHI for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

Structure for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)

3D Structure for NP0164810 ([9,24-dibenzyl-12-(3-carbamimidamidopropyl)-11,14,23,26-tetrahydroxy-2,8,20-trioxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraen-21-yl]acetic acid)