NP-MRD: Showing NP-Card for 1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid (NP0323025)

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Record Information

Version

2.0

Created at

2022-09-12 02:10:40 UTC

Updated at

2022-09-12 02:10:40 UTC

NP-MRD ID

NP0323025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid

Description

1-(2-{2-[(3-Amino-10-chloro-1,2-dihydroxydecylidene)amino]-N,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 1-(2-{2-[(3-Amino-10-chloro-1,2-dihydroxydecylidene)amino]-N,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515512D          

 39 39  0  0  0  0            999 V2000
    5.1631  -14.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721  -14.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348  -13.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885  -14.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437  -12.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900  -12.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273  -12.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184  -13.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736  -12.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825  -11.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109  -12.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019  -13.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571  -12.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945  -12.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407  -11.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780  -12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757  -11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384  -11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548  -11.7512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9064  -12.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154  -11.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602  -13.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228  -12.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318  -11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762  -11.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870  -10.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766  -13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676  -14.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393  -12.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331  -12.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557  -12.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702  -12.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420  -13.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055  -14.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496  -14.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8249  -14.6673    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  1  0  0  0  0
 19 20  1  0  0  0  0
  5 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 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
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

 90 90  0  0  0  0  0  0  0  0999 V2000
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    1.3474    1.7922   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    2.8829   -1.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.7349   -3.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576    0.4233   -3.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    2.2719   -2.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7777    2.1886   -3.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.6483   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.1861   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.3670   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.2503    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.3328    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.0763    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -0.6774    3.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2383    1.4800    1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.6967    2.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -0.3738    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   -0.1688    3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.2705    2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    1.8235    2.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4178    3.0938    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    4.0697    2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    3.4601    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.7139   -3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.0213   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.2615   -4.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -0.6350   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.6554   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.6067   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.6249   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    1.8205   -3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.7887   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8146   -1.3868    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    0.2741    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -0.6627    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4849   -0.3835    3.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.3188    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    1.8177    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    1.9414    4.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    3.4949    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 21 22  2  0
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 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  1
 39 90  1  0
M  END


  Mrv1533004191515512D          

 39 39  0  0  0  0            999 V2000
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    3.2019  -13.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4780  -12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757  -11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384  -11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548  -11.7512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9064  -12.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154  -11.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602  -13.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228  -12.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318  -11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762  -11.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870  -10.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766  -13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676  -14.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393  -12.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331  -12.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557  -12.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702  -12.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420  -13.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055  -14.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496  -14.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8249  -14.6673    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  1  0  0  0  0
 19 20  1  0  0  0  0
  5 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 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
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(=O)C(O)C(N)CCCCCCCCl)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H51ClN4O6/c1-6-19(4)23(31-25(35)24(34)20(30)13-10-8-7-9-11-15-29)27(37)32(5)22(17-18(2)3)26(36)33-16-12-14-21(33)28(38)39/h18-24,34H,6-17,30H2,1-5H3,(H,31,35)(H,38,39)

> <INCHI_KEY>
MECPYWUIDGLDCB-UHFFFAOYSA-N

> <FORMULA>
C28H51ClN4O6

> <MOLECULAR_WEIGHT>
575.19

> <EXACT_MASS>
574.3497131

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.884518756476396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[2-(3-amino-10-chloro-2-hydroxydecanamido)-N,3-dimethylpentanamido]-4-methylpentanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.6630467641237799

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.349529765164704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.584445230570586

> <JCHEM_PKA_STRONGEST_BASIC>
8.777285674139662

> <JCHEM_POLAR_SURFACE_AREA>
153.26999999999998

> <JCHEM_REFRACTIVITY>
150.7167

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[2-(3-amino-10-chloro-2-hydroxydecanamido)-N,3-dimethylpentanamido]-4-methylpentanoyl}pyrrolidine-2-carboxylic acid

> <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       9.638 -27.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.841 -26.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.265 -25.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.485 -26.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.468 -24.049   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.248 -23.110   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.824 -23.697   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621 -25.223   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.604 -22.758   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.807 -21.231   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.180 -23.345   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.977 -24.871   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.960 -22.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.536 -22.992   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.316 -22.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.892 -22.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.328 -21.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.752 -22.288   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.972 -21.348   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -4.396 -21.936   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      12.892 -23.462   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.095 -21.936   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.112 -24.401   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.909 -25.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.536 -23.814   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.739 -22.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.519 -21.348   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.022 -20.987   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.722 -19.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.756 -24.754   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.553 -26.280   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      18.180 -24.167   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      18.542 -22.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.077 -22.551   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.664 -23.975   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.492 -24.973   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.610 -26.509   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.999 -27.174   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.340 -27.379   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   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

View in JSmol

Synonyms

Value	Source
1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-N,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₈H₅₁ClN₄O₆

Average Mass

575.1900 Da

Monoisotopic Mass

574.34971 Da

IUPAC Name

1-{2-[2-(3-amino-10-chloro-2-hydroxydecanamido)-N,3-dimethylpentanamido]-4-methylpentanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-{2-[2-(3-amino-10-chloro-2-hydroxydecanamido)-N,3-dimethylpentanamido]-4-methylpentanoyl}pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(O)C(N)CCCCCCCCl)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C28H51ClN4O6/c1-6-19(4)23(31-25(35)24(34)20(30)13-10-8-7-9-11-15-29)27(37)32(5)22(17-18(2)3)26(36)33-16-12-14-21(33)28(38)39/h18-24,34H,6-17,30H2,1-5H3,(H,31,35)(H,38,39)

InChI Key

MECPYWUIDGLDCB-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
2-furanone
Monosaccharide
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	0.39	ALOGPS
logP	0.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.27 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	150.72 m³·mol⁻¹	ChemAxon
Polarizability	63.88 Å³	ChemAxon
Number of Rings	1	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

85277945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid (NP0323025)

MOL for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

3D MOL for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

3D SDF for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

3D-SDF for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

PDB for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

3D PDB for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

SMILES for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

INCHI for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

Structure for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)

3D Structure for NP0323025 (1-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-n,3-dimethylpentanamido}-4-methylpentanoyl)pyrrolidine-2-carboxylic acid)