tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate

C118H116F3N17O34 — CID 158003835

About tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate

tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate (PubChem CID 158003835) has the molecular formula C118H116F3N17O34 and a molecular weight of 2373.30 g/mol. Its IUPAC name is tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate
• PubChem CID: 158003835
• Molecular Formula: C118H116F3N17O34
• Molecular Weight: 2373.30 g/mol
• Exact Mass: 2371.78
• IUPAC Name: tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate
• SMILES: CCOCCOC(=O)OCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3cnccc3o2)C1=O.CCOCCOC(=O)OCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3cnccc3o2)C1=O.CCOc1ccc2c(c1F)C(=O)N(C[C@]1(c3cc4nc(N5CCN(CC)CC5)ccc4o3)C(=O)N(COC(=O)OC(C)(C)C)C(=O)N1C)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)CC5)NC(=O)N(COC(=O)c3ccccc3)C1=O)C2
• InChI: InChI=1S/C34H41FN6O8.C32H23F2N3O8.2C26H26N4O9/c1-7-38-13-15-39(16-14-38)26-12-11-23-22(36-26)17-25(48-23)34(19-40-18-21-9-10-24(46-8-2)28(35)27(21)29(40)42)30(43)41(31(44)37(34)6)20-47-32(45)49-33(3,4)5;1-43-21-10-8-18-13-36(28(39)24(18)25(21)33)14-32(22-12-19-11-17-7-9-20(38)23(17)26(34)27(19)45-22)30(41)37(31(42)35-32)15-44-29(40)16-5-3-2-4-6-16;2*1-3-36-8-9-37-25(34)38-15-30-23(32)26(28-24(30)33,21-10-17-12-27-7-6-20(17)39-21)14-29-13-16-4-5-18(35-2)11-19(16)22(29)31/h9-12,17H,7-8,13-16,18-20H2,1-6H3;2-6,8,10-12H,7,9,13-15H2,1H3,(H,35,42);2*4-7,10-12H,3,8-9,13-15H2,1-2H3,(H,28,33)/t34-;32-;2*26-/m0000/s1
• InChIKey: FEAXOKOKASXVNK-LAXQQAGUSA-N
• XLogP: 13.00
• TPSA: 573.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.30
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate?

The IUPAC name of tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate (CID 158003835) is tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate.

What is the SMILES notation for tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate?

The canonical SMILES for tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate is CCOCCOC(=O)OCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3cnccc3o2)C1=O.CCOCCOC(=O)OCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3cnccc3o2)C1=O.CCOc1ccc2c(c1F)C(=O)N(C[C@]1(c3cc4nc(N5CCN(CC)CC5)ccc4o3)C(=O)N(COC(=O)OC(C)(C)C)C(=O)N1C)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)CC5)NC(=O)N(COC(=O)c3ccccc3)C1=O)C2.

What is the InChIKey of tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate?

The InChIKey is FEAXOKOKASXVNK-LAXQQAGUSA-N. The full InChI is InChI=1S/C34H41FN6O8.C32H23F2N3O8.2C26H26N4O9/c1-7-38-13-15-39(16-14-38)26-12-11-23-22(36-26)17-25(48-23)34(19-40-18-21-9-10-24(46-8-2)28(35)27(21)29(40)42)30(43)41(31(44)37(34)6)20-47-32(45)49-33(3,4)5;1-43-21-10-8-18-13-36(28(39)24(18)25(21)33)14-32(22-12-19-11-17-7-9-20(38)23(17)26(34)27(19)45-22)30(41)37(31(42)35-32)15-44-29(40)16-5-3-2-4-6-16;2*1-3-36-8-9-37-25(34)38-15-30-23(32)26(28-24(30)33,21-10-17-12-27-7-6-20(17)39-21)14-29-13-16-4-5-18(35-2)11-19(16)22(29)31/h9-12,17H,7-8,13-16,18-20H2,1-6H3;2-6,8,10-12H,7,9,13-15H2,1H3,(H,35,42);2*4-7,10-12H,3,8-9,13-15H2,1-2H3,(H,28,33)/t34-;32-;2*26-/m0000/s1.

What are the key properties of tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate?

tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate has a molecular weight of 2373.30 g/mol, XLogP of 13.00, 36 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl carbonate;bis(2-ethoxyethyl [(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl carbonate);[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl benzoate is sourced from PubChem (CID 158003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).