methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate

C102H94ClF12N11O16 — CID 159731803

About methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate (PubChem CID 159731803) has the molecular formula C102H94ClF12N11O16 and a molecular weight of 1993.36 g/mol. Its IUPAC name is methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate
• PubChem CID: 159731803
• Molecular Formula: C102H94ClF12N11O16
• Molecular Weight: 1993.36 g/mol
• Exact Mass: 1991.64
• IUPAC Name: methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(Cl)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F
• InChI: InChI=1S/C38H35F2N3O8.C33H31F5N4O4.C31H28ClF5N4O4/c1-5-50-21-22-16-31(47-2)33(32(17-22)48-3)27-14-13-23(26-12-9-15-41-35(26)27)18-30(37(45)49-4)43-36(44)34-28(39)19-24(20-29(34)40)42-38(46)51-25-10-7-6-8-11-25;1-16-12-17(2)42(3)31(44)26(16)22-10-9-19(21-6-5-11-39-28(21)22)13-25(32(45)46-4)41-30(43)27-23(34)14-20(15-24(27)35)40-29(18-7-8-18)33(36,37)38;1-5-24(31(35,36)37)39-17-13-21(33)26(22(34)14-17)28(42)40-23(30(44)45-4)12-16-8-9-19(27-18(16)7-6-10-38-27)25-20(32)11-15(2)41(3)29(25)43/h6-17,19-20,30H,5,18,21H2,1-4H3,(H,42,46)(H,43,44);5-6,9-12,14-15,18,25,29,40H,7-8,13H2,1-4H3,(H,41,43);6-11,13-14,23-24,39H,5,12H2,1-4H3,(H,40,42)/t30-;25-,29+;23-,24+/m000/s1
• InChIKey: NBIDDMUTSMRHPW-IPSZRLBZSA-N
• XLogP: 18.73
• TPSA: 338.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.36
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate (CID 159731803) is methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate.

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

The canonical SMILES for methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(Cl)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate?

The InChIKey is NBIDDMUTSMRHPW-IPSZRLBZSA-N. The full InChI is InChI=1S/C38H35F2N3O8.C33H31F5N4O4.C31H28ClF5N4O4/c1-5-50-21-22-16-31(47-2)33(32(17-22)48-3)27-14-13-23(26-12-9-15-41-35(26)27)18-30(37(45)49-4)43-36(44)34-28(39)19-24(20-29(34)40)42-38(46)51-25-10-7-6-8-11-25;1-16-12-17(2)42(3)31(44)26(16)22-10-9-19(21-6-5-11-39-28(21)22)13-25(32(45)46-4)41-30(43)27-23(34)14-20(15-24(27)35)40-29(18-7-8-18)33(36,37)38;1-5-24(31(35,36)37)39-17-13-21(33)26(22(34)14-17)28(42)40-23(30(44)45-4)12-16-8-9-19(27-18(16)7-6-10-38-27)25-20(32)11-15(2)41(3)29(25)43/h6-17,19-20,30H,5,18,21H2,1-4H3,(H,42,46)(H,43,44);5-6,9-12,14-15,18,25,29,40H,7-8,13H2,1-4H3,(H,41,43);6-11,13-14,23-24,39H,5,12H2,1-4H3,(H,40,42)/t30-;25-,29+;23-,24+/m000/s1.

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

methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate has a molecular weight of 1993.36 g/mol, XLogP of 18.73, 31 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(1,4,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 159731803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).