lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

C92H96F3LiN6O22 — CID 159882883

About lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 159882883) has the molecular formula C92H96F3LiN6O22 and a molecular weight of 1701.73 g/mol. Its IUPAC name is lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 159882883
• Molecular Formula: C92H96F3LiN6O22
• Molecular Weight: 1701.73 g/mol
• Exact Mass: 1700.67
• IUPAC Name: lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(CO)cc3c2)c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2oc(CO)cc2c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CO)cc2c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C34H38N2O8.C29H30N2O6.C27H26N2O6.C2HF3O.Li.H2O/c1-6-41-31(39)16-25-10-11-27(36-21(2)38)17-30(25)42-20-23-13-26-15-28(19-37)43-32(26)29(14-23)24-9-7-8-22(12-24)18-35-33(40)44-34(3,4)5;1-3-35-28(34)13-22-7-8-24(31-18(2)33)14-27(22)36-17-20-10-23-12-25(16-32)37-29(23)26(11-20)21-6-4-5-19(9-21)15-30;1-16(31)29-22-6-5-20(11-26(32)33)25(12-22)34-15-18-8-21-10-23(14-30)35-27(21)24(9-18)19-4-2-3-17(7-19)13-28;3-2(4,5)1-6;;/h7-15,17,37H,6,16,18-20H2,1-5H3,(H,35,40)(H,36,38);4-12,14,32H,3,13,15-17,30H2,1-2H3,(H,31,33);2-10,12,30H,11,13-15,28H2,1H3,(H,29,31)(H,32,33);1H;;1H2/q;;;;+1;/p-1
• InChIKey: NTTDCQRSMCOTJY-UHFFFAOYSA-M
• XLogP: 12.74
• TPSA: 442.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.73
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 159882883) is lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(CO)cc3c2)c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2oc(CO)cc2c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CO)cc2c1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is NTTDCQRSMCOTJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H38N2O8.C29H30N2O6.C27H26N2O6.C2HF3O.Li.H2O/c1-6-41-31(39)16-25-10-11-27(36-21(2)38)17-30(25)42-20-23-13-26-15-28(19-37)43-32(26)29(14-23)24-9-7-8-22(12-24)18-35-33(40)44-34(3,4)5;1-3-35-28(34)13-22-7-8-24(31-18(2)33)14-27(22)36-17-20-10-23-12-25(16-32)37-29(23)26(11-20)21-6-4-5-19(9-21)15-30;1-16(31)29-22-6-5-20(11-26(32)33)25(12-22)34-15-18-8-21-10-23(14-30)35-27(21)24(9-18)19-4-2-3-17(7-19)13-28;3-2(4,5)1-6;;/h7-15,17,37H,6,16,18-20H2,1-5H3,(H,35,40)(H,36,38);4-12,14,32H,3,13,15-17,30H2,1-2H3,(H,31,33);2-10,12,30H,11,13-15,28H2,1H3,(H,29,31)(H,32,33);1H;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1701.73 g/mol, XLogP of 12.74, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 159882883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).