[(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C93H93F3N16O24 — CID 157106124

About [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 157106124) has the molecular formula C93H93F3N16O24 and a molecular weight of 1875.85 g/mol. Its IUPAC name is [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 157106124
• Molecular Formula: C93H93F3N16O24
• Molecular Weight: 1875.85 g/mol
• Exact Mass: 1874.65
• IUPAC Name: [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5cc(=O)[nH]c(N)n5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc([C@@]5(C)NC(=O)CC5=O)c(F)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
• InChI: InChI=1S/C32H30F2N4O9.C31H29FN6O8.C30H34N6O7/c1-30(2,3)28(43)46-14-38-27(42)32(36-29(38)44,13-37-12-15-6-7-19(45-5)25(34)24(15)26(37)41)22-9-16-8-17(18(33)10-20(16)47-22)31(4)21(39)11-23(40)35-31;1-30(2,3)27(42)45-14-38-26(41)31(36-29(38)43,13-37-12-16-6-8-20(44-4)24(32)23(16)25(37)40)21-10-17-9-15(5-7-19(17)46-21)18-11-22(39)35-28(33)34-18;1-29(2,3)27(39)42-17-36-26(38)30(33-28(36)40,16-35-15-18-5-6-19(41-4)13-20(18)25(35)37)23-14-21-22(43-23)7-8-24(32-21)34-11-9-31-10-12-34/h6-10H,11-14H2,1-5H3,(H,35,40)(H,36,44);5-11H,12-14H2,1-4H3,(H,36,43)(H3,33,34,35,39);5-8,13-14,31H,9-12,15-17H2,1-4H3,(H,33,40)/t31-,32+;31-;30-/m100/s1
• InChIKey: AGHYRXKCNBIFTB-IVQHLZGISA-N
• XLogP: 8.03
• TPSA: 501.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 157106124) is [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc(-c5cc(=O)[nH]c(N)n5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc([C@@]5(C)NC(=O)CC5=O)c(F)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.

What is the InChIKey of [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is AGHYRXKCNBIFTB-IVQHLZGISA-N. The full InChI is InChI=1S/C32H30F2N4O9.C31H29FN6O8.C30H34N6O7/c1-30(2,3)28(43)46-14-38-27(42)32(36-29(38)44,13-37-12-15-6-7-19(45-5)25(34)24(15)26(37)41)22-9-16-8-17(18(33)10-20(16)47-22)31(4)21(39)11-23(40)35-31;1-30(2,3)27(42)45-14-38-26(41)31(36-29(38)43,13-37-12-16-6-8-20(44-4)24(32)23(16)25(37)40)21-10-17-9-15(5-7-19(17)46-21)18-11-22(39)35-28(33)34-18;1-29(2,3)27(39)42-17-36-26(38)30(33-28(36)40,16-35-15-18-5-6-19(41-4)13-20(18)25(35)37)23-14-21-22(43-23)7-8-24(32-21)34-11-9-31-10-12-34/h6-10H,11-14H2,1-5H3,(H,35,40)(H,36,44);5-11H,12-14H2,1-4H3,(H,36,43)(H3,33,34,35,39);5-8,13-14,31H,9-12,15-17H2,1-4H3,(H,33,40)/t31-,32+;31-;30-/m100/s1.

What are the key properties of [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

[(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1875.85 g/mol, XLogP of 8.03, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(2R)-2-methyl-3,5-dioxopyrrolidin-2-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate;[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157106124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).