
 CHEMBL3976309

 96 99  0  0  0  0  0  0  0  0999 V2000
    1.0158    2.9902    1.4516 C   0  0  0  0  0
    1.0982    1.8102    0.4891 C   0  0  0  0  0
    2.1891    1.8613   -0.6155 C   0  0  0  0  0
    2.0037    3.0740   -1.5309 C   0  0  0  0  0
    3.6316    1.7147   -0.0570 C   0  0  0  0  0
    4.6494    1.1715   -1.1512 C   0  0  0  0  0
    4.5744   -0.0337   -1.4335 O   0  0  0  0  0
    5.5280    2.0034   -1.8808 N   0  0  0  0  0
    5.8009    3.3502   -1.3980 C   0  0  0  0  0
    6.7846    4.1848   -2.1922 C   0  0  0  0  0
    8.0799    3.4094   -2.3484 C   0  0  0  0  0
    9.1659    4.2730   -3.0071 C   0  0  0  0  0
   10.4417    3.4737   -3.2624 C   0  0  0  0  0
   10.1696    2.1850   -4.0340 C   0  0  0  0  0
    9.0569    1.3517   -3.3956 C   0  0  0  0  0
    7.7737    2.1856   -3.2100 C   0  0  0  0  0
    6.5817    1.3032   -2.7030 C   0  0  0  0  0
    6.0017    0.6044   -3.9924 C   0  0  0  0  0
    6.0336    1.1306   -5.1045 O   0  0  0  0  0
    5.4628   -0.6441   -3.7846 N   0  0  0  0  0
    4.9903   -1.5766   -4.8201 C   0  0  0  0  0
    4.1593   -2.6701   -4.1259 C   0  0  0  0  0
    4.1022   -0.8929   -5.8722 C   0  0  0  0  0
    6.1894   -2.2426   -5.5168 C   0  0  0  0  0
    4.0079    2.8633    0.7632 N   0  0  0  0  0
    4.5118    2.7374    2.0400 C   0  0  0  0  0
    4.6424    1.6588    2.6157 O   0  0  0  0  0
    4.9730    4.0633    2.6703 C   0  0  0  0  0
    4.1069    4.4823    3.8671 C   0  0  0  0  0
    4.6601    5.7184    4.6270 C   0  0  0  0  0
    4.8082    6.9753    3.7507 C   0  0  0  0  0
    3.4658    7.6045    3.3898 C   0  0  0  0  0
    2.6613    7.9356    4.6421 C   0  0  0  0  0
    2.4803    6.7137    5.5377 C   0  0  0  0  0
    3.8138    6.0469    5.8702 C   0  0  0  0  0
    6.3456    3.8179    3.0785 N   0  0  0  0  0
    7.4179    4.2725    2.3481 C   0  0  0  0  0
    7.2770    5.0074    1.3723 O   0  0  0  0  0
    8.6984    3.8380    2.8368 C   0  0  0  0  0
    9.9763    4.2543    2.5472 C   0  0  0  0  0
   10.7908    3.4609    3.3709 C   0  0  0  0  0
   10.0789    2.6040    4.1057 N   0  0  0  0  0
    8.7571    2.8457    3.7709 O   0  0  0  0  0
    0.0728    2.9509    2.0077 H   0  0  0  0  0
    1.0547    3.9541    0.9379 H   0  0  0  0  0
    1.8118    2.9561    2.1978 H   0  0  0  0  0
    0.1220    1.7187   -0.0036 H   0  0  0  0  0
    1.2244    0.8930    1.0783 H   0  0  0  0  0
    2.0025    0.9787   -1.2440 H   0  0  0  0  0
    2.2383    4.0178   -1.0309 H   0  0  0  0  0
    0.9666    3.1349   -1.8792 H   0  0  0  0  0
    2.6422    2.9933   -2.4157 H   0  0  0  0  0
    3.5922    0.8643    0.6391 H   0  0  0  0  0
    6.1886    3.2478   -0.3793 H   0  0  0  0  0
    4.8561    3.8967   -1.3719 H   0  0  0  0  0
    6.9643    5.1292   -1.6649 H   0  0  0  0  0
    6.3601    4.4383   -3.1715 H   0  0  0  0  0
    8.4420    3.0903   -1.3614 H   0  0  0  0  0
    9.3983    5.1348   -2.3703 H   0  0  0  0  0
    8.7976    4.6759   -3.9599 H   0  0  0  0  0
   10.9142    3.2299   -2.3034 H   0  0  0  0  0
   11.1554    4.0910   -3.8207 H   0  0  0  0  0
   11.0888    1.5910   -4.0928 H   0  0  0  0  0
    9.8871    2.4332   -5.0647 H   0  0  0  0  0
    9.3988    0.9728   -2.4242 H   0  0  0  0  0
    8.8595    0.4790   -4.0284 H   0  0  0  0  0
    7.5167    2.5848   -4.2010 H   0  0  0  0  0
    6.9948    0.5168   -2.0559 H   0  0  0  0  0
    5.2063   -0.8405   -2.8142 H   0  0  0  0  0
    4.7569   -3.2129   -3.3843 H   0  0  0  0  0
    3.7733   -3.4003   -4.8459 H   0  0  0  0  0
    3.3038   -2.2323   -3.5981 H   0  0  0  0  0
    4.6821   -0.2492   -6.5428 H   0  0  0  0  0
    3.3309   -0.2751   -5.3995 H   0  0  0  0  0
    3.6026   -1.6319   -6.5100 H   0  0  0  0  0
    6.8270   -1.5059   -6.0161 H   0  0  0  0  0
    5.8574   -2.9645   -6.2724 H   0  0  0  0  0
    6.8174   -2.7809   -4.7959 H   0  0  0  0  0
    3.8851    3.7912    0.3826 H   0  0  0  0  0
    4.9449    4.8432    1.9035 H   0  0  0  0  0
    4.0353    3.6442    4.5734 H   0  0  0  0  0
    3.0844    4.6688    3.5200 H   0  0  0  0  0
    5.6612    5.4543    4.9931 H   0  0  0  0  0
    5.3740    6.7646    2.8387 H   0  0  0  0  0
    5.4034    7.7155    4.3020 H   0  0  0  0  0
    3.6351    8.5204    2.8120 H   0  0  0  0  0
    2.8920    6.9268    2.7472 H   0  0  0  0  0
    3.1760    8.7252    5.2043 H   0  0  0  0  0
    1.6815    8.3356    4.3586 H   0  0  0  0  0
    1.9840    7.0158    6.4672 H   0  0  0  0  0
    1.8170    5.9934    5.0460 H   0  0  0  0  0
    4.3903    6.7265    6.5123 H   0  0  0  0  0
    3.6375    5.1413    6.4623 H   0  0  0  0  0
    6.5047    3.0612    3.7396 H   0  0  0  0  0
   10.2599    5.0353    1.8572 H   0  0  0  0  0
   11.8665    3.4686    3.4743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 10 57  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 12 60  1  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 15  1  0  0  0
 14 63  1  0  0  0
 14 64  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 69  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 70  1  0  0  0
 22 71  1  0  0  0
 22 72  1  0  0  0
 23 73  1  0  0  0
 23 74  1  0  0  0
 23 75  1  0  0  0
 24 76  1  0  0  0
 24 77  1  0  0  0
 24 78  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 36  1  0  0  0
 28 29  1  0  0  0
 28 80  1  0  0  0
 29 30  1  0  0  0
 29 81  1  0  0  0
 29 82  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 83  1  0  0  0
 31 32  1  0  0  0
 31 84  1  0  0  0
 31 85  1  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 32 87  1  0  0  0
 33 34  1  0  0  0
 33 88  1  0  0  0
 33 89  1  0  0  0
 34 35  1  0  0  0
 34 90  1  0  0  0
 34 91  1  0  0  0
 35 92  1  0  0  0
 35 93  1  0  0  0
 36 37  1  0  0  0
 36 94  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 95  1  0  0  0
 41 42  2  0  0  0
 41 96  1  0  0  0
 42 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3976309

>  <PubChem CID>
134152055

>  <Formula>
C33H53N5O5

>  <Molecular Weight>
599.817000

>  <IUPAC Name>
N-[(2S)-1-[[(2S,3S)-1-[(1S,4aR,8aR)-1-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C(C(=O)N1CCC2CCCCC2C1C(=O)NC(C)(C)C)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2CCCC[C@H]2[C@H]1C(=O)NC(C)(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C33H53N5O5/c1-6-21(2)27(32(42)38-19-17-23-14-10-11-15-24(23)28(38)31(41)37-33(3,4)5)36-29(39)25(20-22-12-8-7-9-13-22)35-30(40)26-16-18-34-43-26/h16,18,21-25,27-28H,6-15,17,19-20H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t21-,23+,24+,25-,27-,28-/m0/s1

>  <InChI Key>
KASJVGSJSJXIER-ZRDWDXOKSA-N

