lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate

C105H126BCl2F6LiN10O20 — CID 158632491

About lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate

lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate (PubChem CID 158632491) has the molecular formula C105H126BCl2F6LiN10O20 and a molecular weight of 2050.86 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate
• PubChem CID: 158632491
• Molecular Formula: C105H126BCl2F6LiN10O20
• Molecular Weight: 2050.86 g/mol
• Exact Mass: 2048.87
• IUPAC Name: lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate
• SMILES: CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3c2COC3)C(=O)O)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3c2COC3)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2COC3)C(=O)OC)c(F)c1.Cc1cc(C)c(Cl)c(=O)[nH]1.Cc1cc(C)n(C)c(=O)c1Cl.O.[Li+].[OH-]
• InChI: InChI=1S/C31H35F2N3O5.C30H33F2N3O5.C29H37BF2N2O6.C8H10ClNO.C7H8ClNO.Li.2H2O/c1-7-17(3)34-20-12-24(32)28(25(33)13-20)29(37)35-26(31(39)40-6)11-19-8-9-21(23-15-41-14-22(19)23)27-16(2)10-18(4)36(5)30(27)38;1-6-16(3)33-19-11-23(31)27(24(32)12-19)28(36)34-25(30(38)39)10-18-7-8-20(22-14-40-13-21(18)22)26-15(2)9-17(4)35(5)29(26)37;1-8-16(2)33-18-12-22(31)25(23(32)13-18)26(35)34-24(27(36)37-7)11-17-9-10-21(20-15-38-14-19(17)20)30-39-28(3,4)29(5,6)40-30;1-5-4-6(2)10(3)8(11)7(5)9;1-4-3-5(2)9-7(10)6(4)8;;;/h8-10,12-13,17,26,34H,7,11,14-15H2,1-6H3,(H,35,37);7-9,11-12,16,25,33H,6,10,13-14H2,1-5H3,(H,34,36)(H,38,39);9-10,12-13,16,24,33H,8,11,14-15H2,1-7H3,(H,34,35);4H,1-3H3;3H,1-2H3,(H,9,10);;2*1H2/q;;;;;+1;;/p-1/t17-,26-;16-,25-;16-,24-;;;;;/m000...../s1
• InChIKey: INAGGQQZARJDEX-XQRQQYMISA-M
• XLogP: 12.64
• TPSA: 419.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.86
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate?

The IUPAC name of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate (CID 158632491) is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate.

What is the SMILES notation for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate?

The canonical SMILES for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate is CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3c2COC3)C(=O)O)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3c2COC3)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2COC3)C(=O)OC)c(F)c1.Cc1cc(C)c(Cl)c(=O)[nH]1.Cc1cc(C)n(C)c(=O)c1Cl.O.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate?

The InChIKey is INAGGQQZARJDEX-XQRQQYMISA-M. The full InChI is InChI=1S/C31H35F2N3O5.C30H33F2N3O5.C29H37BF2N2O6.C8H10ClNO.C7H8ClNO.Li.2H2O/c1-7-17(3)34-20-12-24(32)28(25(33)13-20)29(37)35-26(31(39)40-6)11-19-8-9-21(23-15-41-14-22(19)23)27-16(2)10-18(4)36(5)30(27)38;1-6-16(3)33-19-11-23(31)27(24(32)12-19)28(36)34-25(30(38)39)10-18-7-8-20(22-14-40-13-21(18)22)26-15(2)9-17(4)35(5)29(26)37;1-8-16(2)33-18-12-22(31)25(23(32)13-18)26(35)34-24(27(36)37-7)11-17-9-10-21(20-15-38-14-19(17)20)30-39-28(3,4)29(5,6)40-30;1-5-4-6(2)10(3)8(11)7(5)9;1-4-3-5(2)9-7(10)6(4)8;;;/h8-10,12-13,17,26,34H,7,11,14-15H2,1-6H3,(H,35,37);7-9,11-12,16,25,33H,6,10,13-14H2,1-5H3,(H,34,36)(H,38,39);9-10,12-13,16,24,33H,8,11,14-15H2,1-7H3,(H,34,35);4H,1-3H3;3H,1-2H3,(H,9,10);;2*1H2/q;;;;;+1;;/p-1/t17-,26-;16-,25-;16-,24-;;;;;/m000...../s1.

What are the key properties of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate?

lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate has a molecular weight of 2050.86 g/mol, XLogP of 12.64, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate is sourced from PubChem (CID 158632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).