lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide

C100H117F6LiN12O17 — CID 164979924

About lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide

lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide (PubChem CID 164979924) has the molecular formula C100H117F6LiN12O17 and a molecular weight of 1880.03 g/mol. Its IUPAC name is lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide
• PubChem CID: 164979924
• Molecular Formula: C100H117F6LiN12O17
• Molecular Weight: 1880.03 g/mol
• Exact Mass: 1878.87
• IUPAC Name: lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide
• SMILES: C.C.C.C1CCOC1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.[Li+].[OH-]
• InChI: InChI=1S/3C31H32F2N4O5.C4H8O.3CH4.Li.H2O/c3*1-6-17(2)35-19-14-23(32)28(24(33)15-19)29(38)36-25(31(40)42-5)13-18-11-12-22(21-10-8-7-9-20(18)21)27-26(41-4)16-34-37(3)30(27)39;1-2-4-5-3-1;;;;;/h3*7-12,14-17,25,35H,6,13H2,1-5H3,(H,36,38);1-4H2;3*1H4;;1H2/q;;;;;;;+1;/p-1/t3*17-,25-;;;;;;/m000....../s1
• InChIKey: FIJPPKJUJPAMNV-RTMOXOBASA-M
• XLogP: 13.37
• TPSA: 373.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.03
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide?

The IUPAC name of lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide (CID 164979924) is lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide.

What is the SMILES notation for lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide?

The canonical SMILES for lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide is C.C.C.C1CCOC1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cnn(C)c3=O)c3ccccc23)C(=O)OC)c(F)c1.[Li+].[OH-].

What is the InChIKey of lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide?

The InChIKey is FIJPPKJUJPAMNV-RTMOXOBASA-M. The full InChI is InChI=1S/3C31H32F2N4O5.C4H8O.3CH4.Li.H2O/c3*1-6-17(2)35-19-14-23(32)28(24(33)15-19)29(38)36-25(31(40)42-5)13-18-11-12-22(21-10-8-7-9-20(18)21)27-26(41-4)16-34-37(3)30(27)39;1-2-4-5-3-1;;;;;/h3*7-12,14-17,25,35H,6,13H2,1-5H3,(H,36,38);1-4H2;3*1H4;;1H2/q;;;;;;;+1;/p-1/t3*17-,25-;;;;;;/m000....../s1.

What are the key properties of lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide?

lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide has a molecular weight of 1880.03 g/mol, XLogP of 13.37, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide is sourced from PubChem (CID 164979924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).