NP-MRD: Showing NP-Card for (2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid (NP0285962)

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Record Information

Version

2.0

Created at

2022-09-09 14:21:06 UTC

Updated at

2022-09-09 14:21:06 UTC

NP-MRD ID

NP0285962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid

Description

Argifin 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. Argifin is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305311723082D          

 53 54  0  0  1  0            999 V2000
    3.5811    4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
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  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  6  0  0  0
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 38  3  1  0  0  0  0
 38 20  1  0  0  0  0
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 21 39  1  4  0  0  0
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 48 29  1  0  0  0  0
 15 49  1  1  0  0  0
 17 50  1  6  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  6  0  0  0
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
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 29 72  1  0
 21 67  1  0
M  END


  Mrv1652305311723082D          

 53 54  0  0  1  0            999 V2000
    3.5811    4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7615    4.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414    5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    6.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    4.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  6  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  1  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  1  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  6  0  0  0
 30 28  2  0  0  0  0
 31  2  1  4  0  0  0
 31 29  2  0  0  0  0
 32 11  1  0  0  0  0
 32 28  1  0  0  0  0
 33 15  1  0  0  0  0
 33 21  2  0  0  0  0
 34 18  1  0  0  0  0
 34 22  2  0  0  0  0
 35 17  1  0  0  0  0
 35 23  2  0  0  0  0
 36 19  1  0  0  0  0
 36 24  2  0  0  0  0
 37 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38  3  1  0  0  0  0
 38 20  1  0  0  0  0
 38 25  1  0  0  0  0
 21 39  1  4  0  0  0
 22 40  1  4  0  0  0
 23 41  1  4  0  0  0
 24 42  1  4  0  0  0
 43 25  2  0  0  0  0
 44 26  2  0  0  0  0
 45 26  1  0  0  0  0
 46 27  2  0  0  0  0
 47 27  1  0  0  0  0
 48 29  1  0  0  0  0
 15 49  1  1  0  0  0
 17 50  1  6  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0285962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C)N=C(O)C[C@]([H])(N=C(O)C[C@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CCCNC(=N)NC(O)=NC)N=C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
UHBHXSDKGLPPGO-HTDHLNIYSA-N

> <FORMULA>
C29H41N9O10

> <MOLECULAR_WEIGHT>
675.7

> <EXACT_MASS>
675.297638556

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49275151179847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.9958350840703605

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.872623284341545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3400552976987044

> <JCHEM_PKA_STRONGEST_BASIC>
12.118880917938057

> <JCHEM_POLAR_SURFACE_AREA>
305.77

> <JCHEM_REFRACTIVITY>
177.12500000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-17         0                                  
HETATM    1  C   UNK     0       6.685   8.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  10.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.421   8.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.437  10.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.204   9.548   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       3.913   8.605   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -0.000   7.700   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      14.670   3.850   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       4.343  11.316   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.221   8.965   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.412  11.074   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0       6.660   6.916   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.639   7.662   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.000   4.620   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.667  -0.000   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   31                                                            
CONECT    3   38                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    5   16                                                       
CONECT    9    6   16                                                       
CONECT   10    7   17                                                       
CONECT   11    7   32                                                       
CONECT   12   16   20                                                       
CONECT   13   18   21                                                       
CONECT   14   19   22                                                       
CONECT   15    1   23   33   49                                             
CONECT   16    8    9   12                                                  
CONECT   17   10   25   35   50                                             
CONECT   18   13   26   34   51                                             
CONECT   19   14   27   36   52                                             
CONECT   20   12   24   38   53                                             
CONECT   21   13   33   39                                                  
CONECT   22   14   34   40                                                  
CONECT   23   15   35   41                                                  
CONECT   24   20   36   42                                                  
CONECT   25   17   38   43                                                  
CONECT   26   18   44   45                                                  
CONECT   27   19   46   47                                                  
CONECT   28   30   32   37                                                  
CONECT   29   31   37   48                                                  
CONECT   30   28                                                            
CONECT   31    2   29                                                       
CONECT   32   11   28                                                       
CONECT   33   15   21                                                       
CONECT   34   18   22                                                       
CONECT   35   17   23                                                       
CONECT   36   19   24                                                       
CONECT   37   28   29                                                       
CONECT   38    3   20   25                                                  
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁N₉O₁₀

Average Mass

675.7000 Da

Monoisotopic Mass

675.29764 Da

IUPAC Name

(2R,5S,8S,11S,15S)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)N=C(O)C[C@]([H])(N=C(O)C[C@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CCCNC(=N)NC(O)=NC)N=C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1

InChI Key

UHBHXSDKGLPPGO-HTDHLNIYSA-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
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Carboxylic acid
Carboximidamide
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen 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	-0.29	ALOGPS
logP	-1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	305.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.12 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB03632

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

449124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid (NP0285962)

MOL for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

3D MOL for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

3D SDF for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

3D-SDF for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

PDB for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

3D PDB for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

SMILES for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

INCHI for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

Structure for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)

3D Structure for NP0285962 ((2r,5s,8s,11s,15s)-8-benzyl-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid)