8OM

(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid

Created:2017-02-22
Last modified:  2017-07-12

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count12
2D diagram of 8OM
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Chemical Component Summary

Name(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-3-methyl-2-[[4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]phenyl]sulfonylamino]butanoic acid
FormulaC25 H27 N3 O5 S2
Molecular Weight513.629
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O
SMILESCACTVS3.385CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
Canonical SMILESCACTVS3.385 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
InChIInChI1.03 InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
InChIKeyInChI1.03 GPMDDUDPGNYEJM-QFIPXVFZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4062836
PubChem 137348733
ChEMBL CHEMBL4062836