Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate

C₁₁₇H₈₉Cl₈F₇N₁₀O₁₆ — CID 162000959

About Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate

Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate (PubChem CID 162000959) has the molecular formula C₁₁₇H₈₉Cl₈F₇N₁₀O₁₆ and a molecular weight of 2307.66 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate
• PubChem CID: 162000959
• Molecular Formula: C₁₁₇H₈₉Cl₈F₇N₁₀O₁₆
• Molecular Weight: 2307.66 g/mol
• Exact Mass: 2302.39
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3ccc(C)nc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncc(F)cc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncc(F)cc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(Cl)cc(C#CC(C)(C)O)cc1Cl
• InChI: InChI=1S/C32H24Cl3N3O4.C32H32F2N2O6.C27H17Cl3FN3O3.C26H16Cl2F4N2O3/c1-32(2,41)11-10-18-13-25(34)28(26(35)14-18)30(39)38-27(31(40)42-3)16-20-7-9-23(29-21(20)5-4-12-37-29)22-8-6-19(17-36)15-24(22)33;1-6-42-17-19-14-26(39-3)28(27(15-19)40-4)22-13-11-20(21-12-10-18(2)35-30(21)22)16-25(32(38)41-5)36-31(37)29-23(33)8-7-9-24(29)34;1-37-27(36)23(34-26(35)24-20(28)3-2-4-21(24)29)10-15-6-8-18(25-19(15)11-16(31)13-33-25)17-7-5-14(12-32)9-22(17)30;1-37-26(36)21(34-25(35)23-19(31)3-2-4-20(23)32)7-12-5-6-15(24-16(12)8-14(30)11-33-24)22-17(27)9-13(29)10-18(22)28/h4-9,12-15,27,41H,16H2,1-3H3,(H,38,39);7-15,25H,6,16-17H2,1-5H3,(H,36,37);2-9,11,13,23H,10H2,1H3,(H,34,35);2-6,8-11,21H,7H2,1H3,(H,34,35)/t27-;25-;23-;21-/m0000/s1
• InChIKey: YSEYBDRQUNSODJ-OCBXBHISSA-N
• XLogP: 24.59
• TPSA: 368.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.66
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate?

The IUPAC name of Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate (CID 162000959) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate.

What is the SMILES notation for Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate?

The canonical SMILES for Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3ccc(C)nc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncc(F)cc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncc(F)cc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(Cl)cc(C#CC(C)(C)O)cc1Cl.

What is the InChIKey of Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate?

The InChIKey is YSEYBDRQUNSODJ-OCBXBHISSA-N. The full InChI is InChI=1S/C32H24Cl3N3O4.C32H32F2N2O6.C27H17Cl3FN3O3.C26H16Cl2F4N2O3/c1-32(2,41)11-10-18-13-25(34)28(26(35)14-18)30(39)38-27(31(40)42-3)16-20-7-9-23(29-21(20)5-4-12-37-29)22-8-6-19(17-36)15-24(22)33;1-6-42-17-19-14-26(39-3)28(27(15-19)40-4)22-13-11-20(21-12-10-18(2)35-30(21)22)16-25(32(38)41-5)36-31(37)29-23(33)8-7-9-24(29)34;1-37-27(36)23(34-26(35)24-20(28)3-2-4-21(24)29)10-15-6-8-18(25-19(15)11-16(31)13-33-25)17-7-5-14(12-32)9-22(17)30;1-37-26(36)21(34-25(35)23-19(31)3-2-4-20(23)32)7-12-5-6-15(24-16(12)8-14(30)11-33-24)22-17(27)9-13(29)10-18(22)28/h4-9,12-15,27,41H,16H2,1-3H3,(H,38,39);7-15,25H,6,16-17H2,1-5H3,(H,36,37);2-9,11,13,23H,10H2,1H3,(H,34,35);2-6,8-11,21H,7H2,1H3,(H,34,35)/t27-;25-;23-;21-/m0000/s1.

What are the key properties of Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate?

Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate has a molecular weight of 2307.66 g/mol, XLogP of 24.59, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-dichloro-4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoate is sourced from PubChem (CID 162000959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162000959 — identifiers, structure, computed properties (public domain)

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