NP-MRD: Showing NP-Card for 2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid (NP0256010)

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Record Information

Version

2.0

Created at

2022-09-07 20:42:30 UTC

Updated at

2022-09-07 20:42:30 UTC

NP-MRD ID

NP0256010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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)-11-benzyl-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-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)-11-benzyl-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-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


  Mrv1652309072222422D          

 58 61  0  0  0  0            999 V2000
   -2.8957    0.4321    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
   -1.5367    0.8737    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
   -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
   -2.1309   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -1.1371    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 20  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  2  0  0  0  0
 30 31  1  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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 32 38  1  0  0  0  0
 39 27  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 56 51  1  4  0  0  0
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  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
    3.8005    3.9926   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2915    2.2066   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5286    1.2194   -1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.6297    0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3428    2.5019    1.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    3.3226    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    4.0250    3.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.6703    1.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3893    4.8441    2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    5.2342    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    6.3842    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    7.5215    2.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.6419    1.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.8333    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.7578    1.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.6044    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4805    0.8363   -0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1088    2.0916   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8385   -3.2530   -3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9912   -2.4962   -0.3294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.8287    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9674   -1.1750   -0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0256010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC2=CC=CC=C2)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/C40H54ClN9O8/c1-5-21(4)31-39(57)45-27(12-9-15-42)35(53)50-32(33(51)34(43)52)40(58)47-29(17-23-19-44-26-14-13-24(41)18-25(23)26)37(55)48-30(20(2)3)38(56)46-28(36(54)49-31)16-22-10-7-6-8-11-22/h6-8,10-11,13-14,18-21,27-33,44,51H,5,9,12,15-17,42H2,1-4H3,(H2,43,52)(H,45,57)(H,46,56)(H,47,58)(H,48,55)(H,49,54)(H,50,53)

> <INCHI_KEY>
AUAKLAUQIRQCCF-UHFFFAOYSA-N

> <FORMULA>
C40H54ClN9O8

> <MOLECULAR_WEIGHT>
824.38

> <EXACT_MASS>
823.3783874

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.81411477547609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[17-(3-aminopropyl)-11-benzyl-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-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>
3.3816398052974006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.104314333645646

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5988057103310442

> <JCHEM_PKA_STRONGEST_BASIC>
10.205223559540135

> <JCHEM_POLAR_SURFACE_AREA>
301.66

> <JCHEM_REFRACTIVITY>
227.47970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.405   0.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.899   0.486   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      -3.344   3.095   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      -3.978  -3.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.008  -4.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.514  -4.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.990  -2.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.960  -1.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.454  -2.123   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.066  -3.083   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.541  -4.548   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.489  -5.692   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.048  -4.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.524  -6.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.030  -6.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.493  -7.477   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.078  -3.724   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.585  -4.044   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.060  -5.508   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.615  -2.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.121  -3.219   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.597  -4.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.692  -5.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.597  -7.176   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.062  -6.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.396  -7.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.729  -6.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.729  -5.160   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      13.063  -4.390   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      10.396  -4.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.062  -5.160   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.139  -1.435   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.170  -0.290   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.676  -0.610   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.694   1.174   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724   2.319   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.248   3.783   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.231   1.999   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.261   3.143   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       8.706   0.534   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       4.187   1.495   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.711   2.959   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.742   4.104   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.205   3.279   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.729   4.744   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.223   5.064   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.253   6.529   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       0.777   7.673   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       1.175   2.135   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -0.332   2.455   0.000  0.00  0.00           C+0
HETATM   58  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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   29   32                                                  
CONECT   39   27   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   51   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-[17-(3-Aminopropyl)-11-benzyl-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-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

C₄₀H₅₄ClN₉O₈

Average Mass

824.3800 Da

Monoisotopic Mass

823.37839 Da

IUPAC Name

2-[17-(3-aminopropyl)-11-benzyl-14-(butan-2-yl)-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-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)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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(CC2=CC=CC=C2)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/C40H54ClN9O8/c1-5-21(4)31-39(57)45-27(12-9-15-42)35(53)50-32(33(51)34(43)52)40(58)47-29(17-23-19-44-26-14-13-24(41)18-25(23)26)37(55)48-30(20(2)3)38(56)46-28(36(54)49-31)16-22-10-7-6-8-11-22/h6-8,10-11,13-14,18-21,27-33,44,51H,5,9,12,15-17,42H2,1-4H3,(H2,43,52)(H,45,57)(H,46,56)(H,47,58)(H,48,55)(H,49,54)(H,50,53)

InChI Key

AUAKLAUQIRQCCF-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
Monocyclic benzene moiety
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	3.38	ChemAxon
pKa (Strongest Acidic)	2.6	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	12	ChemAxon
Refractivity	227.48 m³·mol⁻¹	ChemAxon
Polarizability	85.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Rule of Five	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163069116

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)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid (NP0256010)

MOL for NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-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 NP0256010 (2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1h-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-14-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid)