
 CHEMBL2208066

 61 61  0  0  0  0  0  0  0  0999 V2000
    3.3388    0.6172    4.0576 C   0  0  0  0  0
    3.4030    0.1137    2.6071 C   0  0  0  0  0
    4.5456   -0.9005    2.4536 C   0  0  0  0  0
    2.0763   -0.5872    2.2662 C   0  0  0  0  0
    3.5998    1.3215    1.6689 C   0  0  0  0  0
    2.7249    1.7152    0.9007 O   0  0  0  0  0
    4.7950    1.9842    1.8119 N   0  0  0  0  0
    5.1247    3.1942    1.0645 C   0  0  0  0  0
    5.2148    4.3965    2.0136 C   0  0  0  0  0
    3.9048    4.6654    2.7674 C   0  0  0  0  0
    3.9663    5.9731    3.5578 C   0  0  0  0  0
    4.9939    5.8507    4.5845 N   0  0  0  0  0
    5.5358    6.9013    5.0658 C   0  0  0  0  0
    5.3219    8.2066    4.7936 N   0  0  0  0  0
    6.4832    6.7845    6.0208 N   0  0  0  0  0
    6.4680    2.9698    0.3283 C   0  0  0  0  0
    7.1215    1.9314    0.4303 O   0  0  0  0  0
    6.8798    4.0192   -0.4588 N   0  0  0  0  0
    8.1540    4.0236   -1.1810 C   0  0  0  0  0
    7.9243    3.6492   -2.6526 C   0  0  0  0  0
    9.1755    3.5857   -3.4962 C   0  0  0  0  0
    9.3408    4.4636   -4.5773 C   0  0  0  0  0
   10.5000    4.4225   -5.3525 C   0  0  0  0  0
   11.5058    3.5063   -5.0540 C   0  0  0  0  0
   11.3484    2.6230   -3.9873 C   0  0  0  0  0
   10.1854    2.6552   -3.2161 C   0  0  0  0  0
    8.7251    5.4463   -1.0410 C   0  0  0  0  0
    8.0190    6.4302   -0.8287 O   0  0  0  0  0
   10.0768    5.5795   -1.1744 N   0  0  0  0  0
    2.5441    1.3629    4.1789 H   0  0  0  0  0
    4.2770    1.0926    4.3647 H   0  0  0  0  0
    3.1391   -0.2039    4.7551 H   0  0  0  0  0
    5.4998   -0.5047    2.8171 H   0  0  0  0  0
    4.6849   -1.1806    1.4036 H   0  0  0  0  0
    4.3409   -1.8142    3.0235 H   0  0  0  0  0
    1.2251    0.0961    2.3679 H   0  0  0  0  0
    1.8956   -1.4419    2.9279 H   0  0  0  0  0
    2.0789   -0.9566    1.2342 H   0  0  0  0  0
    5.5591    1.5465    2.3109 H   0  0  0  0  0
    4.3611    3.3773    0.2996 H   0  0  0  0  0
    5.4842    5.2972    1.4498 H   0  0  0  0  0
    6.0269    4.2295    2.7331 H   0  0  0  0  0
    3.6890    3.8373    3.4526 H   0  0  0  0  0
    3.0750    4.7239    2.0531 H   0  0  0  0  0
    2.9953    6.1509    4.0333 H   0  0  0  0  0
    4.1611    6.7932    2.8585 H   0  0  0  0  0
    4.7923    8.3857    3.9513 H   0  0  0  0  0
    6.1821    8.7428    4.7991 H   0  0  0  0  0
    6.5219    5.8229    6.3454 H   0  0  0  0  0
    6.3247    7.4164    6.7957 H   0  0  0  0  0
    6.3699    4.8978   -0.4540 H   0  0  0  0  0
    8.8413    3.3231   -0.6934 H   0  0  0  0  0
    7.2197    4.3646   -3.0992 H   0  0  0  0  0
    7.4255    2.6728   -2.7128 H   0  0  0  0  0
    8.5660    5.1863   -4.8270 H   0  0  0  0  0
   10.6150    5.1026   -6.1929 H   0  0  0  0  0
   12.4072    3.4732   -5.6605 H   0  0  0  0  0
   12.1290    1.9002   -3.7632 H   0  0  0  0  0
   10.0723    1.9455   -2.3984 H   0  0  0  0  0
   10.6562    4.8446   -1.5610 H   0  0  0  0  0
   10.4577    6.5163   -1.1568 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208066

>  <PubChem CID>
71450744

>  <Formula>
C20H32N6O3

>  <Molecular Weight>
404.515000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N

>  <InChI Std. ID>
InChI=1S/C20H32N6O3/c1-20(2,3)18(29)26-14(10-7-11-24-19(22)23)17(28)25-15(16(21)27)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H2,21,27)(H,25,28)(H,26,29)(H4,22,23,24)/t14-,15-/m0/s1

>  <InChI Key>
RFISWVXTZSMOEI-GJZGRUSLSA-N

