16746584
  -OEChem-05102403352D

 68 68  0     1  0  0  0  0  0999 V2000
   10.3668    2.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328    1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    0.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    0.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -2.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348   -3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    1.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2328    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7328    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8258   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242    1.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978    2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377    0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587    2.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    2.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1908    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -0.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4089    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889    4.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698    4.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4228    4.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1959    3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428    1.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2698    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -4.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -4.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -4.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -4.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -3.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -3.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -1.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -1.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -1.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -3.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
 13  7  1  1  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  8 64  1  0  0  0  0
 24  9  1  6  0  0  0
  9 30  1  0  0  0  0
  9 63  1  0  0  0  0
 10 25  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAADWzBlgQHmBbJlACoAQXxfACAgC2XEKABWYGoVECCSBpAyCAXAYhMFgLQAWCNAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (2S)-2-[[4-[[(1S)-2-tert-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-methyl-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (2<I>S</I>)-4-methyl-2-[[4-[[(2<I>S</I>)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1<I>H</I>-imidazole-5-carbonyl]amino]pentanoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]carbamoyl]-1H-imidazol-5-yl]carbonylamino]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHEFHSCQSORRQM-KBPBESRZSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
452.26348488

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC(C)C(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.26348488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  32  8
23  25  8
13  7  5
8  23  8
8  32  8
24  9  6

$$$$