NP-MRD: Showing NP-Card for (2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid (NP0221464)

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Record Information

Version

2.0

Created at

2022-09-05 23:02:58 UTC

Updated at

2022-09-05 23:02:58 UTC

NP-MRD ID

NP0221464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid

Description

(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201022D          

 54 54  0  0  1  0            999 V2000
    2.8704   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -6.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -6.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -6.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   -6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704   -7.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8242   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033   -7.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122   -7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4197   -6.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794   -8.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257   -8.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -8.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -9.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4973   -9.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898  -10.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361  -11.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734  -11.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451  -12.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077  -12.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167  -13.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630  -13.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003  -13.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913  -12.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286  -12.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   -5.2161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0809   -4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -5.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -4.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6839   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -1.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -5.5935    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
  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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
M  END


  Mrv1652309062201022D          

 54 54  0  0  1  0            999 V2000
    2.8704   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -6.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -6.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -6.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   -6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704   -7.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8242   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033   -7.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122   -7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4197   -6.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794   -8.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257   -8.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -8.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -9.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4973   -9.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898  -10.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361  -11.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734  -11.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451  -12.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077  -12.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167  -13.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630  -13.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003  -13.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913  -12.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286  -12.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   -5.2161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0809   -4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -5.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -4.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6839   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -1.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -5.5935    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
  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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0221464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[C@H](OC(=O)[C@H](CCCN(O)C=O)N=C(O)[C@H](O)COC(=O)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H](CCCN(O)C(N)=N)C(O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C34H55N7O13/c1-3-4-5-6-7-8-17-28(22(2)29(45)37-24(30(46)39-50)14-12-19-41(52)34(35)36)54-33(49)25(15-11-18-40(51)21-42)38-31(47)27(44)20-53-32(48)23-13-9-10-16-26(23)43/h9-10,13,16,21-22,24-25,27-28,43-44,50-52H,3-8,11-12,14-15,17-20H2,1-2H3,(H3,35,36)(H,37,45)(H,38,47)(H,39,46)/t22-,24+,25+,27-,28+/m1/s1

> <INCHI_KEY>
ICFNGWYSCWYFGU-GMVPBFASSA-N

> <FORMULA>
C34H55N7O13

> <MOLECULAR_WEIGHT>
769.85

> <EXACT_MASS>
769.385784859

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8285555044788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid

> <JCHEM_LOGP>
2.1665479877710605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3914507633460715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7925193667656245

> <JCHEM_PKA_STRONGEST_BASIC>
10.034773038828392

> <JCHEM_POLAR_SURFACE_AREA>
324.94

> <JCHEM_REFRACTIVITY>
203.22900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.358 -12.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.782 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.426 -12.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.646 -11.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.070 -12.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.290 -11.615   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.714 -12.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.934 -11.263   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.358 -11.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.561 -13.377   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.341 -14.316   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.985 -13.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.205 -13.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.629 -13.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.849 -12.672   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      24.273 -13.259   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      24.476 -14.786   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      25.493 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.917 -12.907   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      19.188 -15.490   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.968 -16.430   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.544 -15.843   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.171 -17.956   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.595 -18.543   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.951 -18.896   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.154 -20.422   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.934 -21.362   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.510 -20.775   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.137 -22.888   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.561 -23.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.765 -25.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.544 -25.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.121 -25.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.917 -23.828   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.493 -23.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.731  -9.737   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.951  -8.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.307  -9.150   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.087 -10.089   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      14.104  -7.623   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      12.680  -7.036   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.477  -5.509   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.053  -4.922   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.849  -3.396   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.426  -2.809   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       8.205  -3.748   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.222  -1.282   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       7.799  -0.695   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      10.443  -0.343   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.460  -7.975   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.036  -7.388   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      11.663  -9.502   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      10.443 -10.441   0.000  0.00  0.00           O+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   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37    9   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   42   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidate	Generator

Chemical Formula

C₃₄H₅₅N₇O₁₃

Average Mass

769.8500 Da

Monoisotopic Mass

769.38578 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@H](OC(=O)[C@H](CCCN(O)C=O)N=C(O)[C@H](O)COC(=O)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H](CCCN(O)C(N)=N)C(O)=NO

InChI Identifier

InChI=1S/C34H55N7O13/c1-3-4-5-6-7-8-17-28(22(2)29(45)37-24(30(46)39-50)14-12-19-41(52)34(35)36)54-33(49)25(15-11-18-40(51)21-42)38-31(47)27(44)20-53-32(48)23-13-9-10-16-26(23)43/h9-10,13,16,21-22,24-25,27-28,43-44,50-52H,3-8,11-12,14-15,17-20H2,1-2H3,(H3,35,36)(H,37,45)(H,38,47)(H,39,46)/t22-,24+,25+,27-,28+/m1/s1

InChI Key

ICFNGWYSCWYFGU-GMVPBFASSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
N-hydroxyguanidine
Fatty acyl
Vinylogous acid
Secondary alcohol
Guanidine
Hydroxamic acid
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.17	ChemAxon
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	324.94 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	203.23 m³·mol⁻¹	ChemAxon
Polarizability	78.83 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

162843050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid (NP0221464)

MOL for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

3D MOL for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

3D SDF for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

3D-SDF for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

PDB for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

3D PDB for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

SMILES for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

INCHI for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

Structure for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)

3D Structure for NP0221464 ((2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid)