
 CHEMBL578482

 98100  0  0  0  0  0  0  0  0999 V2000
   15.9500   -6.5995   -2.8987 C   0  0  0  0  0
   15.5714   -5.2695   -2.2670 C   0  0  0  0  0
   15.2076   -4.2343   -3.3295 C   0  0  0  0  0
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   12.1431   -1.7892   -1.8885 O   0  0  0  0  0
   12.1402    0.4907   -2.1049 N   0  0  0  0  0
   11.3475    0.7386   -0.9039 C   0  0  0  0  0
   12.1112    1.6779    0.0444 C   0  0  0  0  0
   12.6095    2.8793   -0.6491 N   0  0  0  0  0
   13.3400    2.6227   -1.9052 C   0  0  0  0  0
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   11.4353    8.3921    0.7537 C   0  0  0  0  0
   12.3237    8.9748    1.3536 O   0  0  0  0  0
   10.1361    8.7974    0.6716 O   0  0  0  0  0
    9.7072    9.9903    1.3829 C   0  0  0  0  0
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    9.8421    9.7989    2.8987 C   0  0  0  0  0
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   13.2917   -2.5001   -4.2492 H   0  0  0  0  0
   14.8687   -1.7646   -4.5190 H   0  0  0  0  0
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   10.4082    1.2058   -1.2207 H   0  0  0  0  0
   11.4723    1.9463    0.8914 H   0  0  0  0  0
   12.9946    1.1663    0.4473 H   0  0  0  0  0
   13.5432    3.5425   -2.4536 H   0  0  0  0  0
   14.2998    2.1703   -1.6289 H   0  0  0  0  0
   11.6375    2.1870   -3.1614 H   0  0  0  0  0
   13.1383    1.4485   -3.7183 H   0  0  0  0  0
   12.9488    5.3979   -1.6602 H   0  0  0  0  0
   13.7332    7.3874   -0.3183 H   0  0  0  0  0
   13.3572    6.5171    1.1554 H   0  0  0  0  0
   10.9309    6.3633    0.4005 H   0  0  0  0  0
   11.3691    7.2822   -1.0631 H   0  0  0  0  0
   11.5066   11.2314    1.1744 H   0  0  0  0  0
   10.0128   12.1530    1.3106 H   0  0  0  0  0
   10.4162   11.3071   -0.2011 H   0  0  0  0  0
    7.6405    9.2851    1.3837 H   0  0  0  0  0
    8.0671   10.2227   -0.0389 H   0  0  0  0  0
    7.7927   11.0500    1.5101 H   0  0  0  0  0
    9.3450    8.8755    3.2174 H   0  0  0  0  0
    9.4027   10.6380    3.4485 H   0  0  0  0  0
   10.8870    9.7124    3.2108 H   0  0  0  0  0
   15.1422    4.3358    0.0164 H   0  0  0  0  0
   17.7896    6.8172   -2.3928 H   0  0  0  0  0
   20.5693    3.7460   -1.2015 H   0  0  0  0  0
   20.5441    2.5225    0.7997 H   0  0  0  0  0
   20.9741    0.2510    1.6088 H   0  0  0  0  0
   19.4247   -1.6002    1.0378 H   0  0  0  0  0
   17.4204   -1.1462   -0.3527 H   0  0  0  0  0
   16.9733    1.1304   -1.1925 H   0  0  0  0  0
   20.0925    7.1839   -2.6155 H   0  0  0  0  0
   22.2518    8.1828   -1.9686 H   0  0  0  0  0
   22.2864    7.5024   -3.5907 H   0  0  0  0  0
   24.1632    7.8894   -0.4793 H   0  0  0  0  0
   25.6119    7.0920   -1.0676 H   0  0  0  0  0
   24.2144    6.1200   -0.6025 H   0  0  0  0  0
   24.2530    6.2644   -4.3530 H   0  0  0  0  0
   24.2340    5.1106   -3.0048 H   0  0  0  0  0
   25.6533    6.1194   -3.3045 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL578482

>  <PubChem CID>
46233232

>  <Formula>
C35H50N6O7

>  <Molecular Weight>
666.820000

>  <IUPAC Name>
pentyl 4-[(2S)-2-[[4-[[2-(dimethylamino)acetyl]amino]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)NC(=O)CN(C)C

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)NC(=O)CN(C)C

>  <InChI Std. ID>
InChI=1S/C35H50N6O7/c1-7-8-12-21-47-34(46)41-19-17-40(18-20-41)33(45)27(15-16-31(43)48-35(2,3)4)38-32(44)29-23-26(36-30(42)24-39(5)6)22-28(37-29)25-13-10-9-11-14-25/h9-11,13-14,22-23,27H,7-8,12,15-21,24H2,1-6H3,(H,38,44)(H,36,37,42)/t27-/m0/s1

>  <InChI Key>
ANKCAPALFVNBKG-MHZLTWQESA-N

