NP-MRD: Showing NP-Card for 2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide (NP0214494)

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Record Information

Version

2.0

Created at

2022-09-05 13:48:24 UTC

Updated at

2022-09-05 13:48:24 UTC

NP-MRD ID

NP0214494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide

Description

2-Amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. 2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide is found in Streptomyces tenjimariensis. 2-Amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517212D          

 27 28  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 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
  9 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    4.9176    3.0394    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    1.7537   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    1.3020   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -0.0530   -1.8144 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9660   -1.0964   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -2.1417   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.3922    0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9107   -2.3808    0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -0.3721   -0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9425   -0.7111   -0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    0.1760   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422    0.7298   -1.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585    0.6948   -2.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.0728   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.3284   -0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0903   -0.4889   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.2407   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.3590    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0945    0.1386    1.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    1.2334    2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -1.0844    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -2.0406    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -1.3919    2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -0.3408    3.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.4660    0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2168   -1.7853    0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.1245   -1.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    3.3155   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    3.7754    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    3.0079    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534    1.0464    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.0951   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    1.2772   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -0.2436   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -1.6446   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535   -0.6554   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.8409   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.7221    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -0.9290    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -2.7430   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -1.9871    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    0.5997   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.0411    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    1.7703   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.4901   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.2284   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    0.2744   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.1464   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.3757   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -0.3917   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    1.0375   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    0.7464   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.4405    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    2.1591    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.5527    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.9465    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -1.7140    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -2.2927    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    0.0257    3.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.6426    4.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.4120    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.4366    0.7968 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 25  1  0
 25 26  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  9 27  1  0
 27  4  1  0
 25 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  1
 11 43  1  1
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  1
 25 61  1  1
 26 62  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
M  END


  Mrv1533004171517212D          

 27 28  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 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
  9 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCC1CCC(N)C(OC2C(N)CC(OC)C(C2O)N(C)C(=O)CN)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3

> <INCHI_KEY>
NEFDRWXEVITQMN-UHFFFAOYSA-N

> <FORMULA>
C17H35N5O5

> <MOLECULAR_WEIGHT>
389.497

> <EXACT_MASS>
389.263819247

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04601823223453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.2579857860000008

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.449484960496608

> <JCHEM_PKA_STRONGEST_BASIC>
9.947827673759736

> <JCHEM_POLAR_SURFACE_AREA>
158.32

> <JCHEM_REFRACTIVITY>
98.53219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₅N₅O₅

Average Mass

389.4970 Da

Monoisotopic Mass

389.26382 Da

IUPAC Name

2-amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

Traditional Name

2-amino-N-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

CAS Registry Number

Not Available

SMILES

CNCC1CCC(N)C(OC2C(N)CC(OC)C(C2O)N(C)C(=O)CN)O1

InChI Identifier

InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3

InChI Key

NEFDRWXEVITQMN-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

Species Name	Source	Reference
Streptomyces tenjimariensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Alpha-amino acid amide
Alpha-amino acid or derivatives
Cyclohexanol
Cyclohexylamine
Cyclitol or derivatives
Oxane
Cyclic alcohol
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Acetal
Ether
Secondary aliphatic amine
Dialkyl ether
Secondary amine
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary amine
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Amine
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.53 m³·mol⁻¹	ChemAxon
Polarizability	42.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

12851064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide (NP0214494)

MOL for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

3D MOL for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

3D SDF for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

3D-SDF for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

PDB for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

3D PDB for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

SMILES for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

INCHI for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

Structure for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)

3D Structure for NP0214494 (2-amino-n-[4-amino-3-({3-amino-6-[(methylamino)methyl]oxan-2-yl}oxy)-2-hydroxy-6-methoxycyclohexyl]-n-methylacetamide)