3D structure for N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide (DB04234)

5288867
  -OEChem-10051720313D

56 56  0     1  0  0  0  0  0999 V2000
   -8.4254    0.4405   -1.3265 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.1798   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.1956    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.5223   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.4764    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.1478   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -1.2122   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -2.9704   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -1.5159    0.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0781   -4.0287    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    0.7966   -0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6190    2.0090    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.5610   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    2.8011    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -5.4559    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -3.8661    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    4.0201    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    0.0097   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.2418    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    4.8256    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    0.7720    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.6919    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    1.4729   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.1641    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370    1.3981   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959   -0.2389    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.5422   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.1315   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -3.1360   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.3074    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -3.8795    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    1.1065   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.6850    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    2.6699   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.5481    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    3.1259   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.1631    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -5.6812    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -6.1860    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -5.5946   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.9254    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -4.6709    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -3.8964    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.7013   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    4.6645    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    3.6976    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -1.0690   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    5.1913    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    4.2187    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    5.6911    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.7768    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.5736    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    2.1418   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -0.7791    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    2.0129   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073   -0.9114    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=C(Br)C=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1

> <INCHI_KEY>
UEDKSAKLZBMNMA-ROUUACIJSA-N

> <FORMULA>
C20H29BrN2O4

> <MOLECULAR_WEIGHT>
441.359

> <EXACT_MASS>
440.131070073

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6509324447389876e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39170859493599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.323286798666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.715321491294494

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864737038745247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5939001931695596

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
107.5717

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 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 N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide (DB04234)

Structure for N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide (DB04234)