NP-MRD: Showing NP-Card for 3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid (NP0274254)

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Record Information

Version

2.0

Created at

2022-09-08 21:34:59 UTC

Updated at

2022-09-08 21:34:59 UTC

NP-MRD ID

NP0274254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid

Description

3-[(5-Aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on 3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082223352D          

 46 45  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   10.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   10.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   12.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   12.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   12.1243    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  6  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  1  0  0  0  0
  8  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
 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  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
M  END

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
  -12.7469    0.7223   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9702   -0.2384   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298    0.4265    0.8864 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6001    0.9824    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4880    1.5541    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    1.1216   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4670    0.0964    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -0.3976   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4531   -1.1139   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6420   -1.1001   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 46108  1  0
M  END


  Mrv1652309082223352D          

 46 45  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   10.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   10.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   12.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   12.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   12.1243    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  6  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  1  0  0  0  0
  8  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
 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  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
M  END
> <DATABASE_ID>
NP0274254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CCCCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C32H62N6O8/c1-3-27(2)15-7-8-16-30(41)36(44)25-13-5-10-22-34-29(40)18-20-32(43)38(46)26-14-6-11-23-35-28(39)17-19-31(42)37(45)24-12-4-9-21-33/h27,44-46H,3-26,33H2,1-2H3,(H,34,40)(H,35,39)/t27-/m0/s1

> <INCHI_KEY>
PKYKIQVOHLVTOP-MHZLTWQESA-N

> <FORMULA>
C32H62N6O8

> <MOLECULAR_WEIGHT>
658.882

> <EXACT_MASS>
658.46291298

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.88781999976874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid

> <JCHEM_LOGP>
-0.5707659395064656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.70084581053143

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.116441193910562

> <JCHEM_PKA_STRONGEST_BASIC>
10.225153907072452

> <JCHEM_POLAR_SURFACE_AREA>
212.82000000000002

> <JCHEM_REFRACTIVITY>
178.17470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194  10.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.862   6.462   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.196   8.772   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      23.196  10.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      31.198   8.772   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.532   6.462   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.865  10.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.199  11.082   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.533  10.312   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      35.199  12.622   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      33.865  13.392   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      36.533  13.392   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.533  14.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.866  15.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.866  17.242   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.200  18.012   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      39.200  19.552   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      40.534  20.322   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      41.867  19.552   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      40.534  21.862   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.867  22.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.201  21.862   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      43.201  20.322   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      44.535  22.632   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      44.535  24.172   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      45.868  21.862   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.202  22.632   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.536  21.862   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.869  22.632   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      51.203  21.862   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      52.537  22.632   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
3-[(5-Aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidate	Generator

Chemical Formula

C₃₂H₆₂N₆O₈

Average Mass

658.8820 Da

Monoisotopic Mass

658.46291 Da

IUPAC Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid

Traditional Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-{5-[N-hydroxy-3-({5-[(6S)-N-hydroxy-6-methyloctanamido]pentyl}-C-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCCCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

InChI Identifier

InChI=1S/C32H62N6O8/c1-3-27(2)15-7-8-16-30(41)36(44)25-13-5-10-22-34-29(40)18-20-32(43)38(46)26-14-6-11-23-35-28(39)17-19-31(42)37(45)24-12-4-9-21-33/h27,44-46H,3-26,33H2,1-2H3,(H,34,40)(H,35,39)/t27-/m0/s1

InChI Key

PKYKIQVOHLVTOP-MHZLTWQESA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	-0.57	ChemAxon
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.82 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	178.17 m³·mol⁻¹	ChemAxon
Polarizability	77.89 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

59702326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162821090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid (NP0274254)

MOL for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

3D MOL for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

3D SDF for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

3D-SDF for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

PDB for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

3D PDB for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

SMILES for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

INCHI for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

Structure for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)

3D Structure for NP0274254 (3-[(5-aminopentyl)(hydroxy)carbamoyl]-n-{5-[n-hydroxy-3-({5-[(6s)-n-hydroxy-6-methyloctanamido]pentyl}-c-hydroxycarbonimidoyl)propanamido]pentyl}propanimidic acid)