3D structure for N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08755)

46937176
  -OEChem-10051721263D

69 71  0     1  0  0  0  0  0999 V2000
   -0.4014   -0.9769   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    5.5064   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    1.1904    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.4659   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.6689   -0.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -2.4000   -0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    2.9110   -0.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -4.9370    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.8272    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.1622   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.3409    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -1.4045   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444   -0.6409    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.8194    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -1.1466    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.7496   -0.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5958   -1.3765   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    1.5642    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -3.1163   -1.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0844    3.9243    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    3.4577   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -2.1388   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -3.8101   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    4.5069   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    4.9309   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -4.1359   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -0.5806   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    0.0976    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    1.3024    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.4767    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    1.9330    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.1537    2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.3585    2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    0.2678    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181   -0.7264   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -2.2491   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -2.4383    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.0316    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -1.2544   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -2.4910   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015   -1.2550    3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.2671    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.4561    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5312   -0.9514    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -2.2324    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -0.7007    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -0.8864    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9560   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -2.6635    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    3.4640    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    4.4265    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    3.9264   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    2.7009   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.3969   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -2.6998   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -4.4594   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -4.4444   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -3.1092   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    5.0028   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    4.0494   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    5.7402   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    4.4653   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    0.1678   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.1352   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    1.7589    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -1.4162    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    2.8707    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -0.2938    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    1.8492    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 49  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQWUTQCRGGBPBT-WIOPSUGQSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)N[C@@](C)(COCC1=CC=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

> <INCHI_KEY>
MQWUTQCRGGBPBT-WIOPSUGQSA-N

> <FORMULA>
C25H36N4O4

> <MOLECULAR_WEIGHT>
456.5777

> <EXACT_MASS>
456.27365566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.757586467361403e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96760759802247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.534417092666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826890689317114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75539645923663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7106225177383207

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
125.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08755)

Structure for N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08755)