NP-MRD: Showing NP-Card for 2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0299679)

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Record Information

Version

2.0

Created at

2022-09-10 11:38:35 UTC

Updated at

2022-09-10 11:38:35 UTC

NP-MRD ID

NP0299679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid

Description

2-({2-[(1,3-Dihydroxydodecylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-({2-[(1,3-Dihydroxydodecylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517562D          

 39 38  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
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    9.7093   -1.0538   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.2715    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    0.4505    1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9994   -0.3038   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.5222   -1.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5430   -1.6538   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.4003   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.3391   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    2.1746   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.0884   -1.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    0.8343   -1.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9295    1.8117   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.5669   -3.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    2.4699   -2.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4367   -1.9183   -1.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1635   -1.8100   -3.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3958   -0.9089   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7800   -1.4436    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990   -2.7629    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793   -0.4226    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384    1.0628   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133    0.0719   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799    0.4106   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -1.8615   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -0.9958   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953   -1.5737    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930   -2.3041    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0710   -0.6560    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1493    0.6440    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -1.0358    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    0.7240    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9567    1.3712    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8849    0.7800    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9218   -1.6690   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.0964   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END


  Mrv1533004191517562D          

 39 38  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)

> <INCHI_KEY>
QHOKNKNDLHIBEV-UHFFFAOYSA-N

> <FORMULA>
C27H51N5O7

> <MOLECULAR_WEIGHT>
557.733

> <EXACT_MASS>
557.378849002

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.90826599172005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-carbamoyl-2-(3-hydroxydodecanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.037072165333333684

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707533232287872

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1311827444902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5872071913655188

> <JCHEM_POLAR_SURFACE_AREA>
213.94

> <JCHEM_REFRACTIVITY>
146.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-carbamoyl-2-(3-hydroxydodecanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      37.770  14.107   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.104  11.797   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.438  11.027   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      40.438   9.487   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      41.772  13.337   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.105  15.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.439  16.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.439  17.957   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      43.105  18.727   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      45.773  18.727   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      44.439  11.797   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      45.773  14.107   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.106  11.797   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      48.440  11.027   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediimidate	Generator

Chemical Formula

C₂₇H₅₁N₅O₇

Average Mass

557.7330 Da

Monoisotopic Mass

557.37885 Da

IUPAC Name

2-[3-carbamoyl-2-(3-hydroxydodecanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

Traditional Name

2-[3-carbamoyl-2-(3-hydroxydodecanamido)propanamido]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C

InChI Identifier

InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)

InChI Key

QHOKNKNDLHIBEV-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.23	ALOGPS
logP	-0.037	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	213.94 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	62.91 Å³	ChemAxon
Number of Rings	0	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

75310444

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-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid (NP0299679)

MOL for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D MOL for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D SDF for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D-SDF for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

PDB for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D PDB for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

SMILES for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

INCHI for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

Structure for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)

3D Structure for NP0299679 (2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(1-hydroxy-4-methylpentan-2-yl)pentanediimidic acid)