methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate

C127H94Cl3F16N13O17 — CID 157367761

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate (PubChem CID 157367761) has the molecular formula C127H94Cl3F16N13O17 and a molecular weight of 2484.55 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
• PubChem CID: 157367761
• Molecular Formula: C127H94Cl3F16N13O17
• Molecular Weight: 2484.55 g/mol
• Exact Mass: 2481.57
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CCC2)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)N[C@H](C)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(O[C@H](c2ccccc2)C(F)(F)F)cc1F.COCCNC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)OC)c(F)c1
• InChI: InChI=1S/C35H23ClF5N3O4.C31H22ClF5N4O4.C31H25ClF2N4O5.C30H24F4N2O4/c1-47-34(46)29(15-21-10-12-25(31-23(21)8-5-13-43-31)24-11-9-19(18-42)14-26(24)36)44-33(45)30-27(37)16-22(17-28(30)38)48-32(35(39,40)41)20-6-3-2-4-7-20;1-15(31(35,36)37)40-28(42)18-11-23(33)26(24(34)12-18)29(43)41-25(30(44)45-2)13-17-6-8-21(27-19(17)4-3-9-39-27)20-7-5-16(14-38)10-22(20)32;1-42-11-10-37-29(39)19-13-24(33)27(25(34)14-19)30(40)38-26(31(41)43-2)15-18-6-8-22(28-20(18)4-3-9-36-28)21-7-5-17(16-35)12-23(21)32;1-39-30(38)25(36-29(37)27-21(31)8-3-9-22(27)32)13-16-10-11-19(28-18(16)7-4-12-35-28)20-14-23(33)24(34)15-26(20)40-17-5-2-6-17/h2-14,16-17,29,32H,15H2,1H3,(H,44,45);3-12,15,25H,13H2,1-2H3,(H,40,42)(H,41,43);3-9,12-14,26H,10-11,15H2,1-2H3,(H,37,39)(H,38,40);3-4,7-12,14-15,17,25H,2,5-6,13H2,1H3,(H,36,37)/t29-,32+;15-,25+;26-;25-/m0100/s1
• InChIKey: BJJVIOKGLDVPJY-NUAANCOESA-N
• XLogP: 24.30
• TPSA: 430.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.55
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate (CID 157367761) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CCC2)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)N[C@H](C)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(O[C@H](c2ccccc2)C(F)(F)F)cc1F.COCCNC(=O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)OC)c(F)c1.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?

The InChIKey is BJJVIOKGLDVPJY-NUAANCOESA-N. The full InChI is InChI=1S/C35H23ClF5N3O4.C31H22ClF5N4O4.C31H25ClF2N4O5.C30H24F4N2O4/c1-47-34(46)29(15-21-10-12-25(31-23(21)8-5-13-43-31)24-11-9-19(18-42)14-26(24)36)44-33(45)30-27(37)16-22(17-28(30)38)48-32(35(39,40)41)20-6-3-2-4-7-20;1-15(31(35,36)37)40-28(42)18-11-23(33)26(24(34)12-18)29(43)41-25(30(44)45-2)13-17-6-8-21(27-19(17)4-3-9-39-27)20-7-5-16(14-38)10-22(20)32;1-42-11-10-37-29(39)19-13-24(33)27(25(34)14-19)30(40)38-26(31(41)43-2)15-18-6-8-22(28-20(18)4-3-9-36-28)21-7-5-17(16-35)12-23(21)32;1-39-30(38)25(36-29(37)27-21(31)8-3-9-22(27)32)13-16-10-11-19(28-18(16)7-4-12-35-28)20-14-23(33)24(34)15-26(20)40-17-5-2-6-17/h2-14,16-17,29,32H,15H2,1H3,(H,44,45);3-12,15,25H,13H2,1-2H3,(H,40,42)(H,41,43);3-9,12-14,26H,10-11,15H2,1-2H3,(H,37,39)(H,38,40);3-4,7-12,14-15,17,25H,2,5-6,13H2,1H3,(H,36,37)/t29-,32+;15-,25+;26-;25-/m0100/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate has a molecular weight of 2484.55 g/mol, XLogP of 24.30, 35 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-methoxyethylcarbamoyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 157367761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).