
 CHEMBL295301

 90 91  0  0  0  0  0  0  0  0999 V2000
    4.8374   -1.2732   -1.7441 C   0  0  0  0  0
    3.7954   -0.2474   -1.2757 C   0  0  0  0  0
    2.7116   -0.1465   -2.3611 C   0  0  0  0  0
    3.1354   -0.6679    0.0417 C   0  0  0  0  0
    4.3360    1.0965   -1.1619 O   0  0  0  0  0
    5.3970    1.3309   -0.3479 C   0  0  0  0  0
    6.0007    0.4906    0.2986 O   0  0  0  0  0
    5.7216    2.6531   -0.3815 N   0  0  0  0  0
    6.9760    3.2404    0.1481 C   0  0  0  0  0
    7.0848    2.9739    1.6577 C   0  0  0  0  0
    8.1584    2.6676   -0.6823 C   0  0  0  0  0
    9.5630    3.0642   -0.3016 C   0  0  0  0  0
   10.2495    2.3779    0.7092 C   0  0  0  0  0
   11.5469    2.7508    1.0614 C   0  0  0  0  0
   12.1702    3.8105    0.4069 C   0  0  0  0  0
   11.5032    4.4885   -0.6104 C   0  0  0  0  0
   10.2102    4.1112   -0.9708 C   0  0  0  0  0
    6.8170    4.7809   -0.0894 C   0  0  0  0  0
    5.8600    5.2365   -0.7241 O   0  0  0  0  0
    7.7846    5.6120    0.4256 N   0  0  0  0  0
    7.7299    7.0701    0.2783 C   0  0  0  0  0
    7.0083    7.7049    1.4802 C   0  0  0  0  0
    6.8933    9.2116    1.4293 C   0  0  0  0  0
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    9.1665    7.6219    0.1533 C   0  0  0  0  0
   10.1226    7.1302    0.7481 O   0  0  0  0  0
    9.2710    8.7359   -0.6576 N   0  0  0  0  0
   10.5073    9.4761   -0.8153 C   0  0  0  0  0
   10.2709   10.7130   -1.6789 C   0  0  0  0  0
   11.5451   11.5183   -1.9291 C   0  0  0  0  0
   11.2431   12.7505   -2.7891 C   0  0  0  0  0
   12.5078   13.5537   -3.0978 C   0  0  0  0  0
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   14.4730   14.9466   -5.1220 C   0  0  0  0  0
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   15.7336   16.5449   -6.4186 O   0  0  0  0  0
   16.5633   15.9490   -4.4062 N   0  0  0  0  0
    5.6061   -1.4620   -0.9899 H   0  0  0  0  0
    5.3552   -0.9216   -2.6430 H   0  0  0  0  0
    4.3692   -2.2387   -1.9679 H   0  0  0  0  0
    3.1482    0.1598   -3.3194 H   0  0  0  0  0
    1.9650    0.6132   -2.1030 H   0  0  0  0  0
    2.1966   -1.1019   -2.5098 H   0  0  0  0  0
    3.8707   -0.7871    0.8432 H   0  0  0  0  0
    2.6001   -1.6176   -0.0634 H   0  0  0  0  0
    2.4256    0.0958    0.3797 H   0  0  0  0  0
    5.1475    3.2408   -0.9793 H   0  0  0  0  0
    6.1623    3.2731    2.1704 H   0  0  0  0  0
    7.9024    3.5311    2.1250 H   0  0  0  0  0
    7.2497    1.9145    1.8768 H   0  0  0  0  0
    8.0033    2.9288   -1.7395 H   0  0  0  0  0
    8.1254    1.5697   -0.6702 H   0  0  0  0  0
    9.7811    1.5415    1.2247 H   0  0  0  0  0
   12.0723    2.2141    1.8471 H   0  0  0  0  0
   13.1755    4.1112    0.6892 H   0  0  0  0  0
   11.9831    5.3246   -1.1120 H   0  0  0  0  0
    9.7059    4.6565   -1.7661 H   0  0  0  0  0
    8.6153    5.2354    0.8772 H   0  0  0  0  0
    7.1938    7.2961   -0.6511 H   0  0  0  0  0
    7.5236    7.4102    2.4048 H   0  0  0  0  0
    5.9954    7.2900    1.5668 H   0  0  0  0  0
    8.1257    9.5341    3.1846 H   0  0  0  0  0
    7.9669   11.9912    3.0944 H   0  0  0  0  0
    6.6697   13.0954    1.2922 H   0  0  0  0  0
    5.5010   11.7246   -0.4120 H   0  0  0  0  0
    5.6130    9.2591   -0.3194 H   0  0  0  0  0
    8.4129    9.1993   -0.9312 H   0  0  0  0  0
   11.2450    8.8073   -1.2725 H   0  0  0  0  0
   10.8730    9.7543    0.1792 H   0  0  0  0  0
    9.5236   11.3532   -1.1924 H   0  0  0  0  0
    9.8380   10.4071   -2.6402 H   0  0  0  0  0
   12.2862   10.8873   -2.4340 H   0  0  0  0  0
   11.9808   11.8326   -0.9733 H   0  0  0  0  0
   10.5195   13.3909   -2.2697 H   0  0  0  0  0
   10.7754   12.4339   -3.7296 H   0  0  0  0  0
   13.2303   12.8995   -3.5973 H   0  0  0  0  0
   12.9665   13.8926   -2.1613 H   0  0  0  0  0
   11.4354   15.3826   -3.4881 H   0  0  0  0  0
   11.7569   14.4283   -4.9317 H   0  0  0  0  0
   13.8567   15.9778   -3.3185 H   0  0  0  0  0
   13.0813   16.5480   -4.7845 H   0  0  0  0  0
   14.0505   14.6285   -6.0817 H   0  0  0  0  0
   14.8599   14.0492   -4.6277 H   0  0  0  0  0
   16.5498   15.3526   -3.5914 H   0  0  0  0  0
   17.3688   16.5406   -4.5640 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295301

>  <PubChem CID>
44291515

>  <Formula>
C33H48N4O5

>  <Molecular Weight>
580.770000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2R)-1-[(9-amino-9-oxononyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(C)(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCCCCCCC(=O)N

>  <Isomeric SMILES>
C[C@](CC1=CC=CC=C1)(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCCCCCCCC(=O)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C33H48N4O5/c1-32(2,3)42-31(41)37-33(4,24-26-19-13-10-14-20-26)30(40)36-27(23-25-17-11-9-12-18-25)29(39)35-22-16-8-6-5-7-15-21-28(34)38/h9-14,17-20,27H,5-8,15-16,21-24H2,1-4H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,41)/t27-,33+/m1/s1

>  <InChI Key>
HJAQMJATMQOAIW-SYBRLPANSA-N

