lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide

C53H71F4LiN4O6S2 — CID 163956820

About lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide

lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide (PubChem CID 163956820) has the molecular formula C53H71F4LiN4O6S2 and a molecular weight of 1007.24 g/mol. Its IUPAC name is lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
• PubChem CID: 163956820
• Molecular Formula: C53H71F4LiN4O6S2
• Molecular Weight: 1007.24 g/mol
• Exact Mass: 1006.49
• IUPAC Name: lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
• SMILES: CC(=O)C(C)(C)Sc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1.CC(C)CN(CC(C)C)c1ccc(SC(C)(C)C(=O)O)cc1NC(=O)Cc1ccc(F)cc1F.[Li+].[OH-]
• InChI: InChI=1S/C27H36F2N2O2S.C26H34F2N2O3S.Li.H2O/c1-17(2)15-31(16-18(3)4)25-11-10-22(34-27(6,7)19(5)32)14-24(25)30-26(33)12-20-8-9-21(28)13-23(20)29;1-16(2)14-30(15-17(3)4)23-10-9-20(34-26(5,6)25(32)33)13-22(23)29-24(31)11-18-7-8-19(27)12-21(18)28;;/h8-11,13-14,17-18H,12,15-16H2,1-7H3,(H,30,33);7-10,12-13,16-17H,11,14-15H2,1-6H3,(H,29,31)(H,32,33);;1H2/q;;+1;/p-1
• InChIKey: SEBZHMOBIYOJSN-UHFFFAOYSA-M
• XLogP: 9.77
• TPSA: 149.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.24
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide?

The IUPAC name of lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide (CID 163956820) is lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide.

What is the SMILES notation for lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide?

The canonical SMILES for lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide is CC(=O)C(C)(C)Sc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1.CC(C)CN(CC(C)C)c1ccc(SC(C)(C)C(=O)O)cc1NC(=O)Cc1ccc(F)cc1F.[Li+].[OH-].

What is the InChIKey of lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide?

The InChIKey is SEBZHMOBIYOJSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36F2N2O2S.C26H34F2N2O3S.Li.H2O/c1-17(2)15-31(16-18(3)4)25-11-10-22(34-27(6,7)19(5)32)14-24(25)30-26(33)12-20-8-9-21(28)13-23(20)29;1-16(2)14-30(15-17(3)4)23-10-9-20(34-26(5,6)25(32)33)13-22(23)29-24(31)11-18-7-8-19(27)12-21(18)28;;/h8-11,13-14,17-18H,12,15-16H2,1-7H3,(H,30,33);7-10,12-13,16-17H,11,14-15H2,1-6H3,(H,29,31)(H,32,33);;1H2/q;;+1;/p-1.

What are the key properties of lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide?

lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide has a molecular weight of 1007.24 g/mol, XLogP of 9.77, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide is sourced from PubChem (CID 163956820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).