NP-MRD: Showing NP-Card for 2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid (NP0252443)

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Record Information

Version

2.0

Created at

2022-09-07 15:57:31 UTC

Updated at

2022-09-07 15:57:32 UTC

NP-MRD ID

NP0252443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid

Description

2-[(2-Amino-1-hydroxy-3-phenylpropylidene)amino]-N-{2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid is found in Litoria electrica. 2-[(2-Amino-1-hydroxy-3-phenylpropylidene)amino]-N-{2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171500342D          

 44 45  0  0  0  0            999 V2000
    2.5667    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -2.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6682   -1.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -0.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6294    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7231   -0.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860   -1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309   -1.7407    0.0000 N   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  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
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END


  Mrv1533004171500342D          

 44 45  0  0  0  0            999 V2000
    2.5667    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -2.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6682   -1.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -0.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6294    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7231   -0.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860   -1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309   -1.7407    0.0000 N   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  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
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(=O)C(N)CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)

> <INCHI_KEY>
FSHFRTOOSOEXRR-UHFFFAOYSA-N

> <FORMULA>
C30H46N8O6

> <MOLECULAR_WEIGHT>
614.748

> <EXACT_MASS>
614.354031233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.918590065072785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-phenylpropanamido)-N-{1-[(1-{[1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-hydroxypropyl}-3-methylpentanamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-1.0570233820000037

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.10625518438988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6248214335348

> <JCHEM_PKA_STRONGEST_BASIC>
7.753318181763348

> <JCHEM_POLAR_SURFACE_AREA>
234.42000000000002

> <JCHEM_REFRACTIVITY>
162.2445

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-phenylpropanamido)-N-{1-[(1-{[1-carbamoyl-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-hydroxypropyl}-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.791   2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.995   0.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.418  -0.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.639   0.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.622  -1.605   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.401  -2.545   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.978  -1.958   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.774  -0.431   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.757  -2.897   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.961  -4.424   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.113  -3.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.317  -4.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.904  -5.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.327  -5.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.531  -3.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.310  -2.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.045  -2.193   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.249  -3.719   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.266  -1.253   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.689  -1.840   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.893  -3.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.316  -3.954   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.672  -4.306   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.910  -0.901   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.706   0.626   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      13.333  -1.488   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.554  -0.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.350   0.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.571   1.917   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.927   1.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.977  -1.136   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.181  -2.662   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      17.198  -0.196   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      18.621  -0.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.842   0.156   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.265  -0.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.577   0.375   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      23.750  -0.623   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      23.163  -2.047   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      21.627  -1.928   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      18.825  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.248  -2.897   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      17.604  -3.249   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-Amino-1-hydroxy-3-phenylpropylidene)amino]-N-{2-hydroxy-1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]propyl}-3-methylpentanimidate	Generator

Chemical Formula

C₃₀H₄₆N₈O₆

Average Mass

614.7480 Da

Monoisotopic Mass

614.35403 Da

IUPAC Name

2-(2-amino-3-phenylpropanamido)-N-{1-[(1-{[1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-hydroxypropyl}-3-methylpentanamide

Traditional Name

2-(2-amino-3-phenylpropanamido)-N-{1-[(1-{[1-carbamoyl-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-hydroxypropyl}-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(N)CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(N)=O

InChI Identifier

InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)

InChI Key

FSHFRTOOSOEXRR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litoria electrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Amine
Alcohol
Organooxygen compound
Organic nitrogen compound
Primary amine
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	0.4	ALOGPS
logP	-1.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.42 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	162.24 m³·mol⁻¹	ChemAxon
Polarizability	63.92 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid (NP0252443)

MOL for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

3D MOL for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

3D SDF for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

3D-SDF for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

PDB for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

3D PDB for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

SMILES for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

INCHI for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

Structure for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)

3D Structure for NP0252443 (2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-n-{2-hydroxy-1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]propyl}-3-methylpentanimidic acid)