3D structure for 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE (DB07400)

444224
  -OEChem-10051721013D

63 64  0     1  0  0  0  0  0999 V2000
    0.3010   -0.1535    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.3443   -1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    3.1822   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.4375   -2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.9828   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -1.9587    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.0838    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.3003   -0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    3.1164    1.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -2.6531    0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0364   -4.0724   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -3.8996   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -2.7901   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -0.8091    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.9200   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.3462    0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7878   -0.8534    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.3960    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.3023    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    0.3781   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.8619   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.8083    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -1.1768    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997    1.4257    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621    1.2314    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -0.7534    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629    2.1241    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254    0.4507    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    4.1022   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    5.5100   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -2.6283    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -4.5485   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -4.6987    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -4.8192   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -3.5797   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -3.1925   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.1943   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.6667   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.5166    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.9495    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -2.4725    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    1.5602    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -2.0050   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.4533    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7715    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -0.3707   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    0.8600   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.4256    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -2.1154   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    2.1783    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    0.9423    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100    2.1689    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.3609   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502    2.6201   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.3803    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8454    0.7803    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    3.8718   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    4.0124   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    2.6642    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370    3.5081    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    5.7483   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    5.6102   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    6.2405   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 27  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)OCC)C(=O)N1CCC[C@@]1([H])C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

> <INCHI_KEY>
AEHSFPPTWRQOFS-MSOLQXFVSA-N

> <FORMULA>
C21H33N5O4

> <MOLECULAR_WEIGHT>
419.5178

> <EXACT_MASS>
419.253254569

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008458718989124

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08251393856873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5093036873333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.474776456993206

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274816024110745

> <JCHEM_PKA_STRONGEST_BASIC>
10.198391237278926

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
124.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 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 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE (DB07400)

Structure for 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE (DB07400)