Structural Complex
Chemical ID: EJ9
IUPAC Name: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cccc(-c3ccc4c(c3)CCCO4)c2)cc1
InChI: InChI=1S/C21H18O/c1-2-6-16(7-3-1)17-8-4-9-18(14-17)19-11-12-21-20(15-19)10-5-13-22-21/h1-4,6-9,11-12,14-15H,5,10,13H2
InChI Key: BIWLZMKWYHEQGA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H39 N O6 S
Molecular weight: 565.720
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1
InChIKey InChI 1.03 LTSGKVBEKJSHBH-PMERELPUSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
SMILES CACTVS 3.385 Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C
Chemical Database Mapping
Database Reference ID
PubChem 154585726
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