2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate

C198H159Cl6F19N22O28S2 — CID 158143439

IUPAC2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
SMILESC.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(Cl)cccc1Cl.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(F)cccc1F.CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)OC)c3ccncc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)c3nccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cc(F)ccc4n(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccnc12)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C42H37F3N4O8S.C40H34F3N5O8S.C35H29F6N3O4.C30H23F3N4O4.C25H16Cl4FN3O2.C25H16Cl2F3N3O2.CH4/c1-5-57-23-24-16-36(54-2)39(37(17-24)55-3)31-11-8-27(30-13-14-46-22-32(30)31)18-35(42(51)56-4)48-41(50)40-33(43)20-28(21-34(40)44)49-58(52,53)29-9-6-25(7-10-29)26-12-15-47-38(45)19-26;1-4-56-21-22-15-32(54-2)35(33(16-22)55-3)28-10-7-25(37-38(28)46-14-13-45-37)17-31(40(50)51)47-39(49)36-29(41)19-26(20-30(36)42)48-57(52,53)27-8-5-23(6-9-27)24-11-12-44-34(43)18-24;1-4-30(35(39,40)41)42-21-16-26(37)31(27(38)17-21)32(45)43-28(34(47)48-3)15-18-9-11-24(23-8-6-5-7-22(18)23)25-14-19-13-20(36)10-12-29(19)44(2)33(25)46;1-15-19-14-17(31)8-10-23(19)37(2)29(39)24(15)18-9-7-16(26-27(18)35-12-11-34-26)13-22(30(40)41-3)36-28(38)25-20(32)5-4-6-21(25)33;1-12(34)20(33-25(35)22-16(26)3-2-4-17(22)27)9-13-5-6-15(24-23(13)31-7-8-32-24)21-18(28)10-14(30)11-19(21)29;1-12(34)20(33-25(35)22-18(29)3-2-4-19(22)30)9-13-5-6-15(24-23(13)31-7-8-32-24)21-16(26)10-14(28)11-17(21)27;/h6-17,19-22,35,49H,5,18,23H2,1-4H3,(H,48,50);5-16,18-20,31,48H,4,17,21H2,1-3H3,(H,47,49)(H,50,51);5-14,16-17,28,30,42H,4,15H2,1-3H3,(H,43,45);4-12,14,22H,13H2,1-3H3,(H,36,38);2*2-8,10-11,20,34H,1,9H2,(H,33,35);1H4/t;31-;28-,30+;22-;2*20-;/m.00000./s1
InChIKeyFUFNYYIEUKZJHS-VLPKJQDYSA-N
MW3932.39 g/mol
LogP39.77
Rot. Bonds57

About 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate

2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate (PubChem CID 158143439) has the molecular formula C198H159Cl6F19N22O28S2 and a molecular weight of 3932.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Name2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
PubChem CID158143439
Molecular FormulaC198H159Cl6F19N22O28S2
Molecular Weight3932.39 g/mol
Exact Mass3926.90
IUPAC Name2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
SMILESC.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(Cl)cccc1Cl.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(F)cccc1F.CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)OC)c3ccncc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)c3nccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cc(F)ccc4n(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccnc12)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C42H37F3N4O8S.C40H34F3N5O8S.C35H29F6N3O4.C30H23F3N4O4.C25H16Cl4FN3O2.C25H16Cl2F3N3O2.CH4/c1-5-57-23-24-16-36(54-2)39(37(17-24)55-3)31-11-8-27(30-13-14-46-22-32(30)31)18-35(42(51)56-4)48-41(50)40-33(43)20-28(21-34(40)44)49-58(52,53)29-9-6-25(7-10-29)26-12-15-47-38(45)19-26;1-4-56-21-22-15-32(54-2)35(33(16-22)55-3)28-10-7-25(37-38(28)46-14-13-45-37)17-31(40(50)51)47-39(49)36-29(41)19-26(20-30(36)42)48-57(52,53)27-8-5-23(6-9-27)24-11-12-44-34(43)18-24;1-4-30(35(39,40)41)42-21-16-26(37)31(27(38)17-21)32(45)43-28(34(47)48-3)15-18-9-11-24(23-8-6-5-7-22(18)23)25-14-19-13-20(36)10-12-29(19)44(2)33(25)46;1-15-19-14-17(31)8-10-23(19)37(2)29(39)24(15)18-9-7-16(26-27(18)35-12-11-34-26)13-22(30(40)41-3)36-28(38)25-20(32)5-4-6-21(25)33;1-12(34)20(33-25(35)22-16(26)3-2-4-17(22)27)9-13-5-6-15(24-23(13)31-7-8-32-24)21-18(28)10-14(30)11-19(21)29;1-12(34)20(33-25(35)22-18(29)3-2-4-19(22)30)9-13-5-6-15(24-23(13)31-7-8-32-24)21-16(26)10-14(28)11-17(21)27;/h6-17,19-22,35,49H,5,18,23H2,1-4H3,(H,48,50);5-16,18-20,31,48H,4,17,21H2,1-3H3,(H,47,49)(H,50,51);5-14,16-17,28,30,42H,4,15H2,1-3H3,(H,43,45);4-12,14,22H,13H2,1-3H3,(H,36,38);2*2-8,10-11,20,34H,1,9H2,(H,33,35);1H4/t;31-;28-,30+;22-;2*20-;/m.00000./s1
InChIKeyFUFNYYIEUKZJHS-VLPKJQDYSA-N
XLogP39.77
TPSA676.80 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds57
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003932.39
LogP ≤ 539.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Analyze 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The IUPAC name of 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate (CID 158143439) is 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate.
What is the SMILES notation for 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The canonical SMILES for 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate is C.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(Cl)cccc1Cl.C=C(O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccnc12)NC(=O)c1c(F)cccc1F.CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)OC)c3ccncc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)c3nccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cc(F)ccc4n(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccnc12)NC(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The InChIKey is FUFNYYIEUKZJHS-VLPKJQDYSA-N. The full InChI is InChI=1S/C42H37F3N4O8S.C40H34F3N5O8S.C35H29F6N3O4.C30H23F3N4O4.C25H16Cl4FN3O2.C25H16Cl2F3N3O2.CH4/c1-5-57-23-24-16-36(54-2)39(37(17-24)55-3)31-11-8-27(30-13-14-46-22-32(30)31)18-35(42(51)56-4)48-41(50)40-33(43)20-28(21-34(40)44)49-58(52,53)29-9-6-25(7-10-29)26-12-15-47-38(45)19-26;1-4-56-21-22-15-32(54-2)35(33(16-22)55-3)28-10-7-25(37-38(28)46-14-13-45-37)17-31(40(50)51)47-39(49)36-29(41)19-26(20-30(36)42)48-57(52,53)27-8-5-23(6-9-27)24-11-12-44-34(43)18-24;1-4-30(35(39,40)41)42-21-16-26(37)31(27(38)17-21)32(45)43-28(34(47)48-3)15-18-9-11-24(23-8-6-5-7-22(18)23)25-14-19-13-20(36)10-12-29(19)44(2)33(25)46;1-15-19-14-17(31)8-10-23(19)37(2)29(39)24(15)18-9-7-16(26-27(18)35-12-11-34-26)13-22(30(40)41-3)36-28(38)25-20(32)5-4-6-21(25)33;1-12(34)20(33-25(35)22-16(26)3-2-4-17(22)27)9-13-5-6-15(24-23(13)31-7-8-32-24)21-18(28)10-14(30)11-19(21)29;1-12(34)20(33-25(35)22-18(29)3-2-4-19(22)30)9-13-5-6-15(24-23(13)31-7-8-32-24)21-16(26)10-14(28)11-17(21)27;/h6-17,19-22,35,49H,5,18,23H2,1-4H3,(H,48,50);5-16,18-20,31,48H,4,17,21H2,1-3H3,(H,47,49)(H,50,51);5-14,16-17,28,30,42H,4,15H2,1-3H3,(H,43,45);4-12,14,22H,13H2,1-3H3,(H,36,38);2*2-8,10-11,20,34H,1,9H2,(H,33,35);1H4/t;31-;28-,30+;22-;2*20-;/m.00000./s1.
What are the key properties of 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate has a molecular weight of 3932.39 g/mol, XLogP of 39.77, 57 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]benzamide;N-[(2S)-1-[8-(2,6-dichloro-4-fluorophenyl)quinoxalin-5-yl]-3-hydroxybut-3-en-2-yl]-2,6-difluorobenzamide;(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinoxalin-5-yl]propanoic acid;methane;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate;methyl 2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[4-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 158143439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).