
 CHEMBL49608

 85 87  0  0  0  0  0  0  0  0999 V2000
    8.3563    2.4346    8.0832 C   0  0  0  0  0
    8.2028    3.8669    8.5713 C   0  0  0  0  0
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    4.6044    8.1398    0.0574 H   0  0  0  0  0
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    1.1508    9.2078    4.8565 H   0  0  0  0  0
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    0.9444    6.1530    1.8202 H   0  0  0  0  0
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   -5.0709   11.1303   10.0549 H   0  0  0  0  0
   -3.5255   10.3868   10.5037 H   0  0  0  0  0
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    7.7905   11.7917    1.5870 H   0  0  0  0  0
    7.0956   12.4914    3.0660 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL49608

>  <PubChem CID>
44293189

>  <Formula>
C32H46N4O3

>  <Molecular Weight>
534.745000

>  <IUPAC Name>
1-butyl-1-[[3-[4-[[(2S,5S)-4-hexyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCN1C(C(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)NC)C)C

>  <Isomeric SMILES>
CCCCCCN1[C@H](C(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)NC)C)C

>  <InChI Std. ID>
InChI=1S/C32H46N4O3/c1-6-8-10-11-20-36-24(3)30(37)34(5)29(31(36)38)22-25-15-17-27(18-16-25)28-14-12-13-26(21-28)23-35(19-9-7-2)32(39)33-4/h12-18,21,24,29H,6-11,19-20,22-23H2,1-5H3,(H,33,39)/t24-,29-/m0/s1

>  <InChI Key>
LTPNZUAMKQUIHB-OUTSHDOLSA-N

