lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide

C71H77F4LiN6O12 — CID 159422282

About lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide

lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide (PubChem CID 159422282) has the molecular formula C71H77F4LiN6O12 and a molecular weight of 1289.36 g/mol. Its IUPAC name is lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
• PubChem CID: 159422282
• Molecular Formula: C71H77F4LiN6O12
• Molecular Weight: 1289.36 g/mol
• Exact Mass: 1288.57
• IUPAC Name: lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
• SMILES: C1CCOC1.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2ccccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F.Cc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C)cc2F)C(=O)O)c2ccccc12.[Li+].[OH-]
• InChI: InChI=1S/C34H35F2N3O5.C33H33F2N3O5.C4H8O.Li.H2O/c1-19-14-20(2)38(4)33(41)30(19)26-11-10-22(24-8-6-7-9-25(24)26)15-29(34(42)43-5)37-32(40)31-27(35)16-23(17-28(31)36)39-12-13-44-18-21(39)3;1-18-13-19(2)37(4)32(40)29(18)25-10-9-21(23-7-5-6-8-24(23)25)14-28(33(41)42)36-31(39)30-26(34)15-22(16-27(30)35)38-11-12-43-17-20(38)3;1-2-4-5-3-1;;/h6-11,14,16-17,21,29H,12-13,15,18H2,1-5H3,(H,37,40);5-10,13,15-16,20,28H,11-12,14,17H2,1-4H3,(H,36,39)(H,41,42);1-4H2;;1H2/q;;;+1;/p-1/t21-,29-;20-,28-;;;/m00.../s1
• InChIKey: LPXKPPLYOBXYBE-TWPKBIRVSA-M
• XLogP: 7.22
• TPSA: 229.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.36
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide?

The IUPAC name of lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide (CID 159422282) is lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide.

What is the SMILES notation for lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide?

The canonical SMILES for lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide is C1CCOC1.COC(=O)[C@H](Cc1ccc(-c2c(C)cc(C)n(C)c2=O)c2ccccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F.Cc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C)cc2F)C(=O)O)c2ccccc12.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide?

The InChIKey is LPXKPPLYOBXYBE-TWPKBIRVSA-M. The full InChI is InChI=1S/C34H35F2N3O5.C33H33F2N3O5.C4H8O.Li.H2O/c1-19-14-20(2)38(4)33(41)30(19)26-11-10-22(24-8-6-7-9-25(24)26)15-29(34(42)43-5)37-32(40)31-27(35)16-23(17-28(31)36)39-12-13-44-18-21(39)3;1-18-13-19(2)37(4)32(40)29(18)25-10-9-21(23-7-5-6-8-24(23)25)14-28(33(41)42)36-31(39)30-26(34)15-22(16-27(30)35)38-11-12-43-17-20(38)3;1-2-4-5-3-1;;/h6-11,14,16-17,21,29H,12-13,15,18H2,1-5H3,(H,37,40);5-10,13,15-16,20,28H,11-12,14,17H2,1-4H3,(H,36,39)(H,41,42);1-4H2;;1H2/q;;;+1;/p-1/t21-,29-;20-,28-;;;/m00.../s1.

What are the key properties of lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide?

lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide has a molecular weight of 1289.36 g/mol, XLogP of 7.22, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide is sourced from PubChem (CID 159422282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).