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

C71H85F4LiN6O10 — CID 165023841

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

lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide (PubChem CID 165023841) has the molecular formula C71H85F4LiN6O10 and a molecular weight of 1265.43 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
• PubChem CID: 165023841
• Molecular Formula: C71H85F4LiN6O10
• Molecular Weight: 1265.43 g/mol
• Exact Mass: 1264.64
• IUPAC Name: lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
• SMILES: C.C.C1CCOC1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3ccccc23)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)c3ccccc23)C(=O)OC)c(F)c1.[Li+].[OH-]
• InChI: InChI=1S/C33H35F2N3O4.C32H33F2N3O4.C4H8O.2CH4.Li.H2O/c1-7-19(3)36-22-16-26(34)30(27(35)17-22)31(39)37-28(33(41)42-6)15-21-12-13-25(24-11-9-8-10-23(21)24)29-18(2)14-20(4)38(5)32(29)40;1-6-18(3)35-21-15-25(33)29(26(34)16-21)30(38)36-27(32(40)41)14-20-11-12-24(23-10-8-7-9-22(20)23)28-17(2)13-19(4)37(5)31(28)39;1-2-4-5-3-1;;;;/h8-14,16-17,19,28,36H,7,15H2,1-6H3,(H,37,39);7-13,15-16,18,27,35H,6,14H2,1-5H3,(H,36,38)(H,40,41);1-4H2;2*1H4;;1H2/q;;;;;+1;/p-1/t19-,28-;18-,27-;;;;;/m00...../s1
• InChIKey: LONALFSLNCPJEZ-GOQZHWQVSA-M
• XLogP: 10.46
• TPSA: 229.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.43
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide (CID 165023841) is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]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-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide?

The canonical SMILES for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide is C.C.C1CCOC1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)cc(C)n(C)c3=O)c3ccccc23)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)c3ccccc23)C(=O)OC)c(F)c1.[Li+].[OH-].

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

The InChIKey is LONALFSLNCPJEZ-GOQZHWQVSA-M. The full InChI is InChI=1S/C33H35F2N3O4.C32H33F2N3O4.C4H8O.2CH4.Li.H2O/c1-7-19(3)36-22-16-26(34)30(27(35)17-22)31(39)37-28(33(41)42-6)15-21-12-13-25(24-11-9-8-10-23(21)24)29-18(2)14-20(4)38(5)32(29)40;1-6-18(3)35-21-15-25(33)29(26(34)16-21)30(38)36-27(32(40)41)14-20-11-12-24(23-10-8-7-9-22(20)23)28-17(2)13-19(4)37(5)31(28)39;1-2-4-5-3-1;;;;/h8-14,16-17,19,28,36H,7,15H2,1-6H3,(H,37,39);7-13,15-16,18,27,35H,6,14H2,1-5H3,(H,36,38)(H,40,41);1-4H2;2*1H4;;1H2/q;;;;;+1;/p-1/t19-,28-;18-,27-;;;;;/m00...../s1.

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

lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide has a molecular weight of 1265.43 g/mol, XLogP of 10.46, 18 rotatable bonds, 5 hydrogen bond donors, and 13 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-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide is sourced from PubChem (CID 165023841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).