NP-MRD: Showing NP-Card for 2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid (NP0190029)

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Record Information

Version

2.0

Created at

2022-09-04 06:37:39 UTC

Updated at

2022-09-04 06:37:39 UTC

NP-MRD ID

NP0190029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

Description

2-[17-(3-Aminopropyl)-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(3-methylbutyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic 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-[17-(3-aminopropyl)-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(3-methylbutyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208372D          

 56 58  0  0  0  0            999 V2000
   -2.5986    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -4.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -2.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -3.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -2.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    1.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    2.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    4.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    1.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.0999    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15  9  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
 19 21  1  0  0  0  0
 22 18  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 27 36  1  0  0  0  0
 30 36  1  0  0  0  0
 37 25  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 40  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  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  1  0  0  0  0
 54 49  1  4  0  0  0
 54 55  2  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    2.6319    5.8097   -3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    5.3001   -3.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8042    3.9675    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    4.9369    0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    2.6722    0.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3869    3.0715    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    3.9969    2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    4.4792    3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    5.2071    3.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    1.7951   -0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6627    0.7558   -2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.0048   -0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5018    0.6461   -0.4173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4741   -0.3989    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.0299   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.0590   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4839   -2.2557   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -3.3176   -1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9733   -1.7876   -2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0908    0.0725    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0572   -0.8375   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -2.0162   -0.9991 C   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>
NP0190029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CCC(C)C)N=C(O)C(N=C(O)C(CC2=CNC3=CC=C(Cl)C=C23)N=C(O)C(N=C(O)C(CCCN)N=C1O)C(O)C(O)=N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58ClN9O8/c1-7-20(6)29-37(55)43-25(9-8-14-40)33(51)48-30(31(49)32(41)50)38(56)45-27(15-21-17-42-24-13-11-22(39)16-23(21)24)35(53)46-28(19(4)5)36(54)44-26(34(52)47-29)12-10-18(2)3/h11,13,16-20,25-31,42,49H,7-10,12,14-15,40H2,1-6H3,(H2,41,50)(H,43,55)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,51)

> <INCHI_KEY>
BEHXRGQIVXRKLZ-UHFFFAOYSA-N

> <FORMULA>
C38H58ClN9O8

> <MOLECULAR_WEIGHT>
804.39

> <EXACT_MASS>
803.4096876

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.8952081808182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[17-(3-aminopropyl)-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(3-methylbutyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

> <JCHEM_LOGP>
3.4328092576079543

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1221502596413133

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6087183667446103

> <JCHEM_PKA_STRONGEST_BASIC>
10.205223506775868

> <JCHEM_POLAR_SURFACE_AREA>
301.66

> <JCHEM_REFRACTIVITY>
221.13530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic 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      -4.851   3.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.344   3.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.868   1.631   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.899   0.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.362   1.311   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.886  -0.154   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.917  -1.298   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.423  -0.978   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.441  -2.763   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.471  -3.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.995  -5.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.026  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.550  -7.981   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.532  -6.196   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.066  -3.083   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.541  -4.548   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.489  -5.692   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.048  -4.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.524  -6.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.030  -6.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.493  -7.477   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.078  -3.724   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.585  -4.044   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.060  -5.508   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.615  -2.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.121  -3.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.597  -4.684   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.692  -5.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.597  -7.176   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.062  -6.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.396  -7.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.729  -6.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.729  -5.160   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      13.063  -4.390   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0      10.396  -4.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.062  -5.160   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.139  -1.435   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.170  -0.290   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.676  -0.610   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.694   1.174   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724   2.319   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.248   3.783   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.231   1.999   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.261   3.143   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       8.706   0.534   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       4.187   1.495   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.711   2.959   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.742   4.104   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.205   3.279   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.729   4.744   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.223   5.064   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.253   6.529   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       0.777   7.673   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       1.175   2.135   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -0.332   2.455   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.808   3.920   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   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
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   27   30                                                  
CONECT   37   25   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-[17-(3-Aminopropyl)-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(3-methylbutyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidate	Generator

Chemical Formula

C₃₈H₅₈ClN₉O₈

Average Mass

804.3900 Da

Monoisotopic Mass

803.40969 Da

IUPAC Name

2-[17-(3-aminopropyl)-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(3-methylbutyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

Traditional Name

2-[17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CCC(C)C)N=C(O)C(N=C(O)C(CC2=CNC3=CC=C(Cl)C=C23)N=C(O)C(N=C(O)C(CCCN)N=C1O)C(O)C(O)=N)C(C)C

InChI Identifier

InChI=1S/C38H58ClN9O8/c1-7-20(6)29-37(55)43-25(9-8-14-40)33(51)48-30(31(49)32(41)50)38(56)45-27(15-21-17-42-24-13-11-22(39)16-23(21)24)35(53)46-28(19(4)5)36(54)44-26(34(52)47-29)12-10-18(2)3/h11,13,16-20,25-31,42,49H,7-10,12,14-15,40H2,1-6H3,(H2,41,50)(H,43,55)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,51)

InChI Key

BEHXRGQIVXRKLZ-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
Cyclic alpha peptide
Macrolactam
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.43	ChemAxon
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	221.14 m³·mol⁻¹	ChemAxon
Polarizability	81.9 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

162882203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid (NP0190029)

MOL for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

3D MOL for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

3D SDF for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

3D-SDF for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

PDB for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

3D PDB for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

SMILES for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

INCHI for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

Structure for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)

3D Structure for NP0190029 (2-[17-(3-aminopropyl)-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(3-methylbutyl)-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)