EL1

3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide

Created: 2015-07-23
Last modified:  2015-08-12

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count17
2D diagram of EL1
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Chemical Component Summary

Name3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
Systematic Name (OpenEye OEToolkits)2-[(3R)-1-(5-bromanylthiophen-2-yl)carbonylpyrrolidin-3-yl]oxy-N-methyl-4-[2-(methylsulfonylamino)phenyl]benzamide
FormulaC24 H24 Br N3 O5 S2
Molecular Weight578.498
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(C)=O
SMILESCACTVS3.385CNC(=O)c1ccc(cc1O[CH]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
SMILESOpenEye OEToolkits1.9.2CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C
Canonical SMILESCACTVS3.385 CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C
InChIInChI1.03 InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKeyInChI1.03 YDBFEELXWGATBW-MRXNPFEDSA-N

Related Resource References

Resource NameReference
PubChem 91826695
ChEMBL CHEMBL3623144