methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate

C98H84Cl2F11N11O13 — CID 158117425

About methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate

methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (PubChem CID 158117425) has the molecular formula C98H84Cl2F11N11O13 and a molecular weight of 1903.70 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• PubChem CID: 158117425
• Molecular Formula: C98H84Cl2F11N11O13
• Molecular Weight: 1903.70 g/mol
• Exact Mass: 1901.55
• IUPAC Name: methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)=O)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncc(C)cc3Cl)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(c2ccccc2)C(F)F)cc1F
• InChI: InChI=1S/C35H25ClF4N4O3.C33H33F2N3O7.C30H26ClF5N4O3/c1-47-35(46)29(15-21-10-12-25(32-23(21)8-5-13-42-32)24-11-9-19(18-41)14-26(24)36)44-34(45)30-27(37)16-22(17-28(30)38)43-31(33(39)40)20-6-3-2-4-7-20;1-6-45-17-19-12-27(42-3)29(28(13-19)43-4)23-10-9-20(22-8-7-11-36-31(22)23)14-26(33(41)44-5)38-32(40)30-24(34)15-21(16-25(30)35)37-18(2)39;1-4-24(30(34,35)36)39-17-12-21(32)25(22(33)13-17)28(41)40-23(29(42)43-3)11-16-7-8-19(26-18(16)6-5-9-37-26)27-20(31)10-15(2)14-38-27/h2-14,16-17,29,31,33,43H,15H2,1H3,(H,44,45);7-13,15-16,26H,6,14,17H2,1-5H3,(H,37,39)(H,38,40);5-10,12-14,23-24,39H,4,11H2,1-3H3,(H,40,41)/t29-,31?;26-;23-,24+/m000/s1
• InChIKey: FRELRMJGCVBVBM-GJPKERGQSA-N
• XLogP: 19.65
• TPSA: 322.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.70
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (CID 158117425) is methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)=O)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ncc(C)cc3Cl)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(c2ccccc2)C(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The InChIKey is FRELRMJGCVBVBM-GJPKERGQSA-N. The full InChI is InChI=1S/C35H25ClF4N4O3.C33H33F2N3O7.C30H26ClF5N4O3/c1-47-35(46)29(15-21-10-12-25(32-23(21)8-5-13-42-32)24-11-9-19(18-41)14-26(24)36)44-34(45)30-27(37)16-22(17-28(30)38)43-31(33(39)40)20-6-3-2-4-7-20;1-6-45-17-19-12-27(42-3)29(28(13-19)43-4)23-10-9-20(22-8-7-11-36-31(22)23)14-26(33(41)44-5)38-32(40)30-24(34)15-21(16-25(30)35)37-18(2)39;1-4-24(30(34,35)36)39-17-12-21(32)25(22(33)13-17)28(41)40-23(29(42)43-3)11-16-7-8-19(26-18(16)6-5-9-37-26)27-20(31)10-15(2)14-38-27/h2-14,16-17,29,31,33,43H,15H2,1H3,(H,44,45);7-13,15-16,26H,6,14,17H2,1-5H3,(H,37,39)(H,38,40);5-10,12-14,23-24,39H,4,11H2,1-3H3,(H,40,41)/t29-,31?;26-;23-,24+/m000/s1.

What are the key properties of methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate has a molecular weight of 1903.70 g/mol, XLogP of 19.65, 31 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4-acetamido-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(2,2-difluoro-1-phenylethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(3-chloro-5-methyl-2-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 158117425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).