NP-MRD: Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid (NP0312403)

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Record Information

Version

2.0

Created at

2022-09-11 09:09:40 UTC

Updated at

2022-09-11 09:09:41 UTC

NP-MRD ID

NP0312403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid

Description

2-({[3-Benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid 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 2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211092D          

 61 64  0  0  0  0            999 V2000
    2.5666   11.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   11.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   11.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   11.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   10.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    9.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    8.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    8.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    6.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    6.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    6.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    7.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    8.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    6.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    6.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    7.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    7.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    9.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    8.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   10.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   10.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   10.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   11.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   12.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   12.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   13.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   13.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   13.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   13.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   11.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   12.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 40 32  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
 59 49  1  4  0  0  0
 59 60  2  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
    0.2706   -4.8168   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -3.9613   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.5666   -0.1958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5393   -2.6021    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.6092   -1.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5144   -1.4573   -2.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.7597   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -0.8627   -3.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    0.1824   -1.6221 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5683    0.0344   -1.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    0.6669   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.5091    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    0.4694   -0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846   -0.2785    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6786    0.3428    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    1.6080    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    2.8047    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    3.9589    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    3.8791    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891    2.6574    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0038    5.7142   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.9886    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    1.2980    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7865    1.2372   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0802    2.1048   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2991   -0.5605   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0455   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2735   -5.1987   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -3.9913   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0018    4.5114   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1709    3.0957   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112211092D          

 61 64  0  0  0  0            999 V2000
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H59N7O9/c1-5-28(2)38-42(57)47-35(24-21-30-19-22-33(53)23-20-30)43(58)52(4)29(3)39(54)48-36(26-31-14-8-6-9-15-31)40(55)46-25-13-12-18-34(41(56)51-38)49-45(61)50-37(44(59)60)27-32-16-10-7-11-17-32/h6-11,14-17,19-20,22-23,28-29,34-38,53H,5,12-13,18,21,24-27H2,1-4H3,(H,46,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H2,49,50,61)

> <INCHI_KEY>
HLRSUXYDFOFRIS-UHFFFAOYSA-N

> <FORMULA>
C45H59N7O9

> <MOLECULAR_WEIGHT>
842.007

> <EXACT_MASS>
841.437426508

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.31338521971341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

> <JCHEM_LOGP>
5.170911311925019

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3082565227525675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.209926179485451

> <JCHEM_PKA_STRONGEST_BASIC>
11.940599973974782

> <JCHEM_POLAR_SURFACE_AREA>
252.81999999999996

> <JCHEM_REFRACTIVITY>
228.93559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.791  21.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.712  22.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.221  22.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.142  23.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.809  20.657   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.345  20.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.928  19.346   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.424  18.980   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.752  18.351   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.086  17.581   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.086  16.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.752  15.271   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.420  15.271   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.420  13.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.753  12.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.753  11.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.087  10.651   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.087   9.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.753   8.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.420   9.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.420  10.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.086  12.961   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.086  11.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.752  13.731   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.452  16.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.027  16.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.819  14.584   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.606  14.001   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.814  12.475   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.239  11.892   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.447  10.366   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.457  12.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882  12.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.090  10.726   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.872   9.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.080   8.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.506   7.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.723   8.617   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.515  10.143   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.249  14.361   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -4.467  15.304   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.892  14.721   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.259  16.830   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.476  17.772   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.833  17.413   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.616  16.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.626  18.938   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.843  19.881   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.200  19.521   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.418  20.464   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.210  21.990   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.428  22.933   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.853  22.350   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.071  23.293   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.863  24.819   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.080  25.762   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.437  25.402   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.220  24.459   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -0.992  21.047   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       0.433  21.630   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.608  23.160   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   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   59                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   49   60                                                       
CONECT   60   59    5   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Value	Source
2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoate	Generator

Chemical Formula

C₄₅H₅₉N₇O₉

Average Mass

842.0070 Da

Monoisotopic Mass

841.43743 Da

IUPAC Name

2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

Traditional Name

2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C45H59N7O9/c1-5-28(2)38-42(57)47-35(24-21-30-19-22-33(53)23-20-30)43(58)52(4)29(3)39(54)48-36(26-31-14-8-6-9-15-31)40(55)46-25-13-12-18-34(41(56)51-38)49-45(61)50-37(44(59)60)27-32-16-10-7-11-17-32/h6-11,14-17,19-20,22-23,28-29,34-38,53H,5,12-13,18,21,24-27H2,1-4H3,(H,46,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H2,49,50,61)

InChI Key

HLRSUXYDFOFRIS-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
Phenylalanine or derivatives
Macrolactam
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Isourea
Lactam
Carboximidic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	5.17	ChemAxon
pKa (Strongest Acidic)	-4.2	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	228.94 m³·mol⁻¹	ChemAxon
Polarizability	90.31 Å³	ChemAxon
Number of Rings	4	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

76448744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid (NP0312403)

MOL for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D MOL for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D SDF for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D-SDF for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

PDB for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D PDB for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

SMILES for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

INCHI for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

Structure for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)

3D Structure for NP0312403 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid)