
 CHEMBL391710

 66 70  0  0  0  0  0  0  0  0999 V2000
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   -0.7116    2.5280    2.3805 S   0  0  0  0  0
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  1  6  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL391710

>  <PubChem CID>
44434162

>  <Formula>
C28H31N3O3S

>  <Molecular Weight>
489.634000

>  <IUPAC Name>
N-[1-[[(2S)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NC3CC3)NC(=O)C4=CC5=CC=CC=C5S4

>  <Isomeric SMILES>
C1CCC(CC1)(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3CC3)NC(=O)C4=CC5=CC=CC=C5S4

>  <InChI Std. ID>
InChI=1S/C28H31N3O3S/c32-25(29-21-13-14-21)22(17-19-9-3-1-4-10-19)30-27(34)28(15-7-2-8-16-28)31-26(33)24-18-20-11-5-6-12-23(20)35-24/h1,3-6,9-12,18,21-22H,2,7-8,13-17H2,(H,29,32)(H,30,34)(H,31,33)/t22-/m0/s1

>  <InChI Key>
BJFZOWDASYUVCS-QFIPXVFZSA-N

