methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate

C170H129Cl13F8N14O23 — CID 157157002

About methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate

methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate (PubChem CID 157157002) has the molecular formula C170H129Cl13F8N14O23 and a molecular weight of 3348.85 g/mol. Its IUPAC name is methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
• PubChem CID: 157157002
• Molecular Formula: C170H129Cl13F8N14O23
• Molecular Weight: 3348.85 g/mol
• Exact Mass: 3340.52
• IUPAC Name: methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cccc2C(F)(F)F)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(F)c(F)c2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2cccc(F)c2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/2C31H25Cl2N3O4.C27H18Cl3F3N2O3.2C27H20Cl2F2N2O4.C27H21Cl2FN2O4/c2*1-17-19-8-4-5-12-25(19)36(2)30(38)26(17)20-14-13-18(28-21(20)9-7-15-34-28)16-24(31(39)40-3)35-29(37)27-22(32)10-6-11-23(27)33;1-38-26(37)21(35-25(36)23-19(29)8-3-9-20(23)30)13-14-10-11-15(16-5-4-12-34-24(14)16)22-17(27(31,32)33)6-2-7-18(22)28;1-36-25-17(10-11-20(30)23(25)31)15-9-8-14(24-16(15)5-4-12-32-24)13-21(27(35)37-2)33-26(34)22-18(28)6-3-7-19(22)29;1-36-23-13-21(31)20(30)12-17(23)15-9-8-14(25-16(15)5-4-10-32-25)11-22(27(35)37-2)33-26(34)24-18(28)6-3-7-19(24)29;1-35-25-18(6-3-10-21(25)30)16-12-11-15(24-17(16)7-5-13-31-24)14-22(27(34)36-2)32-26(33)23-19(28)8-4-9-20(23)29/h2*4-15,24H,16H2,1-3H3,(H,35,37);2-12,21H,13H2,1H3,(H,35,36);3-12,21H,13H2,1-2H3,(H,33,34);3-10,12-13,22H,11H2,1-2H3,(H,33,34);3-13,22H,14H2,1-2H3,(H,32,33)/t2*24-;2*21-;2*22-/m000000/s1
• InChIKey: ALXUHGLGVCTAOO-WBMATHIVSA-N
• XLogP: 37.05
• TPSA: 481.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3348.85
LogP ≤ 5	37.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?

The IUPAC name of methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate (CID 157157002) is methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cccc2C(F)(F)F)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(F)c(F)c2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2cccc(F)c2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?

The InChIKey is ALXUHGLGVCTAOO-WBMATHIVSA-N. The full InChI is InChI=1S/2C31H25Cl2N3O4.C27H18Cl3F3N2O3.2C27H20Cl2F2N2O4.C27H21Cl2FN2O4/c2*1-17-19-8-4-5-12-25(19)36(2)30(38)26(17)20-14-13-18(28-21(20)9-7-15-34-28)16-24(31(39)40-3)35-29(37)27-22(32)10-6-11-23(27)33;1-38-26(37)21(35-25(36)23-19(29)8-3-9-20(23)30)13-14-10-11-15(16-5-4-12-34-24(14)16)22-17(27(31,32)33)6-2-7-18(22)28;1-36-25-17(10-11-20(30)23(25)31)15-9-8-14(24-16(15)5-4-12-32-24)13-21(27(35)37-2)33-26(34)22-18(28)6-3-7-19(22)29;1-36-23-13-21(31)20(30)12-17(23)15-9-8-14(25-16(15)5-4-10-32-25)11-22(27(35)37-2)33-26(34)24-18(28)6-3-7-19(24)29;1-35-25-18(6-3-10-21(25)30)16-12-11-15(24-17(16)7-5-13-31-24)14-22(27(34)36-2)32-26(33)23-19(28)8-4-9-20(23)29/h2*4-15,24H,16H2,1-3H3,(H,35,37);2-12,21H,13H2,1H3,(H,35,36);3-12,21H,13H2,1-2H3,(H,33,34);3-10,12-13,22H,11H2,1-2H3,(H,33,34);3-13,22H,14H2,1-2H3,(H,32,33)/t2*24-;2*21-;2*22-/m000000/s1.

What are the key properties of methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?

methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate has a molecular weight of 3348.85 g/mol, XLogP of 37.05, 39 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3,4-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoate is sourced from PubChem (CID 157157002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).