NP-MRD: Showing NP-Card for 2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid (NP0186460)

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Record Information

Version

2.0

Created at

2022-09-04 02:19:01 UTC

Updated at

2022-09-04 02:19:01 UTC

NP-MRD ID

NP0186460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid

Description

2-[({3-[(Acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204192D          

 65 67  0  0  0  0            999 V2000
   -3.6345    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -3.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -5.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -5.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -4.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -5.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -6.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -7.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -8.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -8.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -9.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361  -10.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838  -10.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951  -11.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202  -10.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -6.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -7.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -7.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -6.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -9.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -8.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -5.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -5.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -6.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -5.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -5.5607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -6.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -6.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -4.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -4.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -3.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.6747    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 18  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 44 49  1  0  0  0  0
 50 41  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 56 59  2  0  0  0  0
 60 53  1  4  0  0  0
 60 61  2  0  0  0  0
 10 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -9.7488    1.5476   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0179    0.2112   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -0.2670   -0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3167   -0.5424    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    0.7585    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2932    0.9917   -0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.0185   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -1.2966   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    0.8562    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.7104    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4470    1.7468    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    2.0035    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    3.5468    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    4.0825    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    3.0222    1.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.8098    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1420    6.5249    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5597    2.1627   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4806    1.1730   -1.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7601    0.8785    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    1.5853    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    1.1013    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    1.3094    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8111    0.4089    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564    0.0490    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    0.0915    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9183    0.0872   -1.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    0.4503   -3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.3079   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -2.1440   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9741   -1.0705   -0.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3606   -6.0447    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -4.6417    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -5.5078   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -1.1864    0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5998   -0.4745    2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3122    0.9842    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1782    0.1665    2.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706    2.3246   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0543    3.7687    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0186460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(O)=NC1CCCCN=C(O)C(COC(C)=O)N=C(O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)N=C(O)C(CCS(C)(=O)=O)N=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-65(5,62)63/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)

> <INCHI_KEY>
HNJXEUPVUNYUNF-UHFFFAOYSA-N

> <FORMULA>
C44H63N7O13S

> <MOLECULAR_WEIGHT>
930.08

> <EXACT_MASS>
929.420456291

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.01417807763829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.7361861224980726

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.230760810007939

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.710892310175351

> <JCHEM_PKA_STRONGEST_BASIC>
11.82454592843893

> <JCHEM_POLAR_SURFACE_AREA>
313.26

> <JCHEM_REFRACTIVITY>
238.2106

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.784   1.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.451   1.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.784  -1.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.117  -1.259   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.117  -2.799   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.783  -3.569   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.450  -2.799   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.783  -5.109   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.450  -5.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.176  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.350  -4.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.019  -5.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.550  -6.248   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.758  -7.774   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.183  -8.357   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.401  -7.414   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.391  -9.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.608  -8.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.034  -9.523   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.251  -8.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.044  -7.054   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.677  -9.163   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       5.816 -10.466   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.024 -11.992   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.449 -12.575   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.806 -12.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.014 -14.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.440 -15.044   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.647 -16.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.073 -17.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.281 -18.679   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.063 -19.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.271 -21.147   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.638 -19.039   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.430 -17.513   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.381 -12.352   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.173 -10.826   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.164 -13.295   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.371 -14.821   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.738 -12.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.479 -13.655   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.272 -15.181   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.489 -16.124   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.281 -17.650   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.499 -18.592   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.924 -18.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.132 -16.484   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.915 -15.541   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.530 -11.186   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.895 -10.603   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.113 -11.546   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.103  -9.077   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.320 -10.020   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.746  -9.437   0.000  0.00  0.00           C+0
HETATM   56  S   UNK     0      -4.963 -10.380   0.000  0.00  0.00           S+0
HETATM   57  C   UNK     0      -4.020 -11.598   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.181 -11.323   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.906  -9.162   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      -2.528  -8.494   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      -2.736  -6.968   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.174  -6.416   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.783   1.051   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.450  -1.259   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                                                       
CONECT   10    9   11   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   41   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   53   61                                                       
CONECT   61   60   10   62                                                  
CONECT   62   61                                                            
CONECT   63    5   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate	Generator
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulphonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate	Generator
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulphonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid	Generator

Chemical Formula

C₄₄H₆₃N₇O₁₃S

Average Mass

930.0800 Da

Monoisotopic Mass

929.42046 Da

IUPAC Name

2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid

Traditional Name

2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(O)=NC1CCCCN=C(O)C(COC(C)=O)N=C(O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)N=C(O)C(CCS(C)(=O)=O)N=C1O)C(O)=O

InChI Identifier

InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-65(5,62)63/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)

InChI Key

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Isoleucine or derivatives
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Sulfone
Tertiary carboxylic acid amide
Sulfonyl
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Azacycle
Carboxylic acid
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur 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	1.74	ChemAxon
pKa (Strongest Acidic)	-4.7	ChemAxon
pKa (Strongest Basic)	11.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	313.26 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	238.21 m³·mol⁻¹	ChemAxon
Polarizability	96.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

153274352

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-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid (NP0186460)

MOL for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

3D MOL for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

3D SDF for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

3D-SDF for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

PDB for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

3D PDB for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

SMILES for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

INCHI for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

Structure for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)

3D Structure for NP0186460 (2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfonylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid)