
 CHEMBL3943204

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3943204

>  <PubChem CID>
129010864

>  <Formula>
C30H30ClNO3S

>  <Molecular Weight>
520.084000

>  <IUPAC Name>
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4S3)C

>  <Isomeric SMILES>
CCC[C@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4S3)C

>  <InChI Std. ID>
InChI=1S/C30H30ClNO3S/c1-3-6-25(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)28(21-13-15-23(31)16-14-21)29-19(2)24-7-4-5-8-26(24)36-29/h4-5,7-16,25,28H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34)/t25-,28?/m1/s1

>  <InChI Key>
CBQGDPJPWKOTOI-RXVAYIKUSA-N

