methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate

C97H91F18N9O17 — CID 162232822

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate (PubChem CID 162232822) has the molecular formula C97H91F18N9O17 and a molecular weight of 1996.80 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate
• PubChem CID: 162232822
• Molecular Formula: C97H91F18N9O17
• Molecular Weight: 1996.80 g/mol
• Exact Mass: 1995.62
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c(C(F)(F)F)cn(C)c3=O)c3c2COC3)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2c1COC2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2c1COC2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C34H30F5N3O6.C32H32F5N3O6.C31H29F8N3O5/c1-41-28-6-4-3-5-19(28)11-22(32(41)44)21-8-7-18(23-15-48-16-24(21)23)12-27(33(45)46-2)40-31(43)30-25(35)13-20(14-26(30)36)42-9-10-47-17-29(42)34(37,38)39;1-16-9-17(2)39(3)30(42)27(16)20-6-5-18(21-13-46-14-22(20)21)10-25(31(43)44-4)38-29(41)28-23(33)11-19(12-24(28)34)40-7-8-45-15-26(40)32(35,36)37;1-5-24(31(37,38)39)40-16-9-21(32)26(22(33)10-16)27(43)41-23(29(45)46-4)8-15-6-7-17(19-13-47-12-18(15)19)25-14(2)20(30(34,35)36)11-42(3)28(25)44/h3-8,11,13-14,27,29H,9-10,12,15-17H2,1-2H3,(H,40,43);5-6,9,11-12,25-26H,7-8,10,13-15H2,1-4H3,(H,38,41);6-7,9-11,23-24,40H,5,8,12-13H2,1-4H3,(H,41,43)/t27-,29+;25-,26+;23-,24+/m000/s1
• InChIKey: ZVQUNWFTCHNBCT-YOUZRCDNSA-N
• XLogP: 15.01
• TPSA: 296.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.80
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	4
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)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate (CID 162232822) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c(C(F)(F)F)cn(C)c3=O)c3c2COC3)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2c1COC2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2c1COC2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate?

The InChIKey is ZVQUNWFTCHNBCT-YOUZRCDNSA-N. The full InChI is InChI=1S/C34H30F5N3O6.C32H32F5N3O6.C31H29F8N3O5/c1-41-28-6-4-3-5-19(28)11-22(32(41)44)21-8-7-18(23-15-48-16-24(21)23)12-27(33(45)46-2)40-31(43)30-25(35)13-20(14-26(30)36)42-9-10-47-17-29(42)34(37,38)39;1-16-9-17(2)39(3)30(42)27(16)20-6-5-18(21-13-46-14-22(20)21)10-25(31(43)44-4)38-29(41)28-23(33)11-19(12-24(28)34)40-7-8-45-15-26(40)32(35,36)37;1-5-24(31(37,38)39)40-16-9-21(32)26(22(33)10-16)27(43)41-23(29(45)46-4)8-15-6-7-17(19-13-47-12-18(15)19)25-14(2)20(30(34,35)36)11-42(3)28(25)44/h3-8,11,13-14,27,29H,9-10,12,15-17H2,1-2H3,(H,40,43);5-6,9,11-12,25-26H,7-8,10,13-15H2,1-4H3,(H,38,41);6-7,9-11,23-24,40H,5,8,12-13H2,1-4H3,(H,41,43)/t27-,29+;25-,26+;23-,24+/m000/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate has a molecular weight of 1996.80 g/mol, XLogP of 15.01, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[7-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1-methyl-2-oxoquinolin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate is sourced from PubChem (CID 162232822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).