methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

C118H87Cl4F11N12O16 — CID 158711799

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (PubChem CID 158711799) has the molecular formula C118H87Cl4F11N12O16 and a molecular weight of 2279.85 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• PubChem CID: 158711799
• Molecular Formula: C118H87Cl4F11N12O16
• Molecular Weight: 2279.85 g/mol
• Exact Mass: 2276.49
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C#N)cnc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(C)O)cc1F.COC(=O)[C@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncc(F)cc12)NC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1ccc(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C32H29F2N3O6.C30H19Cl2F4N3O3.C29H22ClF2N3O4.C27H17ClF3N3O3/c1-5-43-17-18-12-26(40-2)28(27(13-18)41-3)21-10-9-20(22-11-19(15-35)16-36-30(21)22)14-25(32(39)42-4)37-31(38)29-23(33)7-6-8-24(29)34;1-42-29(41)23(39-28(40)24-21(31)7-4-8-22(24)32)11-15-9-10-19(26-20(15)12-17(33)14-38-26)27-25(30(34,35)36)18-6-3-2-5-16(18)13-37-27;1-15(36)18-11-23(31)26(24(32)12-18)28(37)35-25(29(38)39-2)13-17-6-8-21(27-19(17)4-3-9-34-27)20-7-5-16(14-33)10-22(20)30;1-32-15-8-9-17(18(28)13-15)23-21(31)11-14(16-5-4-10-33-25(16)23)12-22(27(36)37-2)34-26(35)24-19(29)6-3-7-20(24)30/h6-13,16,25H,5,14,17H2,1-4H3,(H,37,38);2-10,12-14,23H,11H2,1H3,(H,39,40);3-12,15,25,36H,13H2,1-2H3,(H,35,37);3-11,13,22H,12H2,2H3,(H,34,35)/t25-;23-;15?,25-;22-/m0000/s1
• InChIKey: IIUWVMBVLHOHEZ-IASCEEPTSA-N
• XLogP: 23.86
• TPSA: 385.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.85
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (CID 158711799) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C#N)cnc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(C)O)cc1F.COC(=O)[C@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncc(F)cc12)NC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1ccc(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(Cl)c1.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The InChIKey is IIUWVMBVLHOHEZ-IASCEEPTSA-N. The full InChI is InChI=1S/C32H29F2N3O6.C30H19Cl2F4N3O3.C29H22ClF2N3O4.C27H17ClF3N3O3/c1-5-43-17-18-12-26(40-2)28(27(13-18)41-3)21-10-9-20(22-11-19(15-35)16-36-30(21)22)14-25(32(39)42-4)37-31(38)29-23(33)7-6-8-24(29)34;1-42-29(41)23(39-28(40)24-21(31)7-4-8-22(24)32)11-15-9-10-19(26-20(15)12-17(33)14-38-26)27-25(30(34,35)36)18-6-3-2-5-16(18)13-37-27;1-15(36)18-11-23(31)26(24(32)12-18)28(37)35-25(29(38)39-2)13-17-6-8-21(27-19(17)4-3-9-34-27)20-7-5-16(14-33)10-22(20)30;1-32-15-8-9-17(18(28)13-15)23-21(31)11-14(16-5-4-10-33-25(16)23)12-22(27(36)37-2)34-26(35)24-19(29)6-3-7-20(24)30/h6-13,16,25H,5,14,17H2,1-4H3,(H,37,38);2-10,12-14,23H,11H2,1H3,(H,39,40);3-12,15,25,36H,13H2,1-2H3,(H,35,37);3-11,13,22H,12H2,2H3,(H,34,35)/t25-;23-;15?,25-;22-/m0000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate has a molecular weight of 2279.85 g/mol, XLogP of 23.86, 30 rotatable bonds, 5 hydrogen bond donors, and 23 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-(1-hydroxyethyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-3-[3-cyano-8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is sourced from PubChem (CID 158711799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).