lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

C126H132F4LiN9O29 — CID 167626721

About lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 167626721) has the molecular formula C126H132F4LiN9O29 and a molecular weight of 2319.41 g/mol. Its IUPAC name is lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• PubChem CID: 167626721
• Molecular Formula: C126H132F4LiN9O29
• Molecular Weight: 2319.41 g/mol
• Exact Mass: 2317.92
• IUPAC Name: lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• SMILES: CC(N)=O.CCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c2oc(COC)cc2c1.COCc1cc2cc(COc3cc(C(N)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.[Li+].[OH-]
• InChI: InChI=1S/C34H37FN2O8.C34H35FN2O7.C29H29FN2O6.C27H25FN2O6.C2H5NO.Li.H2O/c1-6-42-29(38)16-21-10-11-22(32(36)39)15-28(21)43-18-20-12-24-14-25(19-41-5)44-31(24)27(13-20)26-9-7-8-23(30(26)35)17-37-33(40)45-34(2,3)4;1-6-41-30(38)16-23-11-10-21(17-36)14-29(23)42-19-22-12-25-15-26(20-40-5)43-32(25)28(13-22)27-9-7-8-24(31(27)35)18-37-33(39)44-34(2,3)4;1-3-36-26(33)13-18-7-8-19(29(32)34)12-25(18)37-15-17-9-21-11-22(16-35-2)38-28(21)24(10-17)23-6-4-5-20(14-31)27(23)30;1-34-14-20-9-19-7-15(8-22(26(19)36-20)21-4-2-3-18(12-29)25(21)28)13-35-23-10-17(27(30)33)6-5-16(23)11-24(31)32;1-2(3)4;;/h7-15H,6,16-19H2,1-5H3,(H2,36,39)(H,37,40);7-15H,6,16,18-20H2,1-5H3,(H,37,39);4-12H,3,13-16,31H2,1-2H3,(H2,32,34);2-10H,11-14,29H2,1H3,(H2,30,33)(H,31,32);1H3,(H2,3,4);;1H2/q;;;;;+1;/p-1
• InChIKey: NEZRKHSXYJVALU-UHFFFAOYSA-M
• XLogP: 18.26
• TPSA: 597.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.41
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The IUPAC name of lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (CID 167626721) is lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

What is the SMILES notation for lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The canonical SMILES for lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is CC(N)=O.CCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(C(N)=O)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c2oc(COC)cc2c1.COCc1cc2cc(COc3cc(C(N)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.[Li+].[OH-].

What is the InChIKey of lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The InChIKey is NEZRKHSXYJVALU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H37FN2O8.C34H35FN2O7.C29H29FN2O6.C27H25FN2O6.C2H5NO.Li.H2O/c1-6-42-29(38)16-21-10-11-22(32(36)39)15-28(21)43-18-20-12-24-14-25(19-41-5)44-31(24)27(13-20)26-9-7-8-23(30(26)35)17-37-33(40)45-34(2,3)4;1-6-41-30(38)16-23-11-10-21(17-36)14-29(23)42-19-22-12-25-15-26(20-40-5)43-32(25)28(13-22)27-9-7-8-24(31(27)35)18-37-33(39)44-34(2,3)4;1-3-36-26(33)13-18-7-8-19(29(32)34)12-25(18)37-15-17-9-21-11-22(16-35-2)38-28(21)24(10-17)23-6-4-5-20(14-31)27(23)30;1-34-14-20-9-19-7-15(8-22(26(19)36-20)21-4-2-3-18(12-29)25(21)28)13-35-23-10-17(27(30)33)6-5-16(23)11-24(31)32;1-2(3)4;;/h7-15H,6,16-19H2,1-5H3,(H2,36,39)(H,37,40);7-15H,6,16,18-20H2,1-5H3,(H,37,39);4-12H,3,13-16,31H2,1-2H3,(H2,32,34);2-10H,11-14,29H2,1H3,(H2,30,33)(H,31,32);1H3,(H2,3,4);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 2319.41 g/mol, XLogP of 18.26, 44 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 167626721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).