NP-MRD: Showing NP-Card for n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid (NP0241919)

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Record Information

Version

2.0

Created at

2022-09-07 02:06:42 UTC

Updated at

2022-09-07 02:06:42 UTC

NP-MRD ID

NP0241919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid

Description

N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204062D          

 36 35  0  0  0  0            999 V2000
   -0.6256    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  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
 30 31  1  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
M  END

     RDKit          3D

 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.4012    0.6669   -2.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4987    0.3344   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2325   -1.0150   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4575    0.3185    1.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    1.6128    1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -0.6682    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -1.8852    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.2290   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -1.3502   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.9890    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -2.6336    1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -2.0032    0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -1.4176    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.0684    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.3410    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.2249    2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.1443    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -0.0340    0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.2664    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.9002   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.0423   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.5482   -2.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6312   -0.7416   -2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.5688   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7127   -0.6544    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578   -1.0394    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -1.7324    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -0.8633   -0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5648    0.2353   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961    1.6813   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4349    0.3467   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5469    1.0943   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0194   -1.3052    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1404   -1.7872   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408   -0.7947   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7248   -2.0198    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7093   -0.3196    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1428    1.0115    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6361    0.6838    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4204   -1.0604    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.8513    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.2973   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.4830    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.9226   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -2.1130   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -2.3836    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.5691   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0627    0.0573    3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1767    2.3883   -3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    2.7430   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    2.9222   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0993   -0.5605   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.5732    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    1.3106   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -0.1137   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -1.5767    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3731   -1.1454   -0.8255 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
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  9 10  2  0
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 33 78  1  0
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 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv1652309072204062D          

 36 35  0  0  0  0            999 V2000
   -0.6256    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  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
 30 31  1  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
M  END
> <DATABASE_ID>
NP0241919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C(O)CCNC(O)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H48N6O7/c24-13-4-1-7-17-28(35)22(33)11-10-21(32)26-15-6-2-8-18-29(36)23(34)19(30)12-16-27-20(31)9-3-5-14-25/h19-20,27,30-31,35-36H,1-18,24-25H2,(H,26,32)

> <INCHI_KEY>
BFSNRLWOLWFUJL-UHFFFAOYSA-N

> <FORMULA>
C23H48N6O7

> <MOLECULAR_WEIGHT>
520.672

> <EXACT_MASS>
520.35844791

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.77812182380859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid

> <JCHEM_LOGP>
-6.769965321584301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
7.951218614315926

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124257250334136

> <JCHEM_PKA_STRONGEST_BASIC>
10.527892181301812

> <JCHEM_POLAR_SURFACE_AREA>
218.2

> <JCHEM_REFRACTIVITY>
136.82949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.168  10.106   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.166   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.500  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.833   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.167  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.501   9.336   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.834  10.106   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       6.834  11.646   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.168   9.336   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.168   7.796   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.502  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.835   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.169  10.106   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.169  11.646   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      13.503   9.336   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      21.505   9.336   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      21.505   7.796   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.838  11.646   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.172   7.796   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      28.173  10.106   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      36.175  10.106   0.000  0.00  0.00           N+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Value	Source
N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidate	Generator

Chemical Formula

C₂₃H₄₈N₆O₇

Average Mass

520.6720 Da

Monoisotopic Mass

520.35845 Da

IUPAC Name

N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid

Traditional Name

N-(5-{4-[(5-amino-1-hydroxypentyl)amino]-N,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C(O)CCNC(O)CCCCN

InChI Identifier

InChI=1S/C23H48N6O7/c24-13-4-1-7-17-28(35)22(33)11-10-21(32)26-15-6-2-8-18-29(36)23(34)19(30)12-16-27-20(31)9-3-5-14-25/h19-20,27,30-31,35-36H,1-18,24-25H2,(H,26,32)

InChI Key

BFSNRLWOLWFUJL-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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Fatty acyl
N-acyl-amine
Monosaccharide
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Hydroxamic acid
Hemiaminal
Carboxamide group
Secondary amine
Secondary aliphatic amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	-6.8	ChemAxon
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	218.2 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	136.83 m³·mol⁻¹	ChemAxon
Polarizability	59.78 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

163107439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid (NP0241919)

MOL for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

3D MOL for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

3D SDF for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

3D-SDF for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

PDB for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

3D PDB for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

SMILES for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

INCHI for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

Structure for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)

3D Structure for NP0241919 (n-(5-{4-[(5-amino-1-hydroxypentyl)amino]-n,2-dihydroxybutanamido}pentyl)-3-[(5-aminopentyl)(hydroxy)carbamoyl]propanimidic acid)