3D structure for {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER (DB08644)

6323528
  -OEChem-10051721243D

64 64  0     1  0  0  0  0  0999 V2000
   -4.1947    3.0313   -0.1054 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.4047    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -3.6854    0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    2.6969   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    4.3639    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.5176    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.0826   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.4339   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    1.9111    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.4249    0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -0.4308    0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1367    0.5128   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6576    0.3712   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    0.1828   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8393    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.8881    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.8135    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.7205   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7682   -2.7201    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -1.9807   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -3.1947    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.6704    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.6622   -2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.0436   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.4523   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    1.3944    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.9156   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.8121    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    1.3274    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -0.0492    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.2918   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.5278   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.2220   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.1502   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.4456   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -2.2567   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    2.2163    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -1.1822    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -1.4129    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    0.1513   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -2.4741    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -2.3995   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -3.8772    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -3.1242    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319   -3.6333    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.8936    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    2.8157    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939    3.3629    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    1.6440    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -2.5594   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -0.9063   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.2899   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -3.9692   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -3.2938    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -2.7388   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.3841   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.1533   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -0.1709   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    3.5438    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    3.0509    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    3.0004   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698    0.3016    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    1.6251    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259    1.9753    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(C=O)[C@@]1([H])N(CC[C@]1([H])NS(C)(=O)=O)C(=O)[C@@]([H])(NC(=O)OC(C)(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
NOWIRVOXJOWTSQ-FXUDXRNXSA-N

> <FORMULA>
C19H35N3O6S

> <MOLECULAR_WEIGHT>
433.563

> <EXACT_MASS>
433.224656557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00043605140822314346

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0139533711519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.5100960886666686

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.318945972015829

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.360751640334792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.141625020866028

> <JCHEM_POLAR_SURFACE_AREA>
121.88000000000001

> <JCHEM_REFRACTIVITY>
108.24700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER (DB08644)

Structure for {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER (DB08644)