[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate

C58H58FN11O16 — CID 146620887

About [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate

[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate (PubChem CID 146620887) has the molecular formula C58H58FN11O16 and a molecular weight of 1184.16 g/mol. Its IUPAC name is [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate
• PubChem CID: 146620887
• Molecular Formula: C58H58FN11O16
• Molecular Weight: 1184.16 g/mol
• Exact Mass: 1183.40
• IUPAC Name: [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C3C=Cc4nc(N5CC(CC(C)(C)C(=O)OCN6C(=O)N[C@@](CN7Cc8ccc(OC)c(F)c8C7=O)(c7cc8ncc(C(N)=O)cc8o7)C6=O)CNC5=O)ccc4O3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
• InChI: InChI=1S/C58H58FN11O16/c1-55(2,3)50(76)83-27-69-48(74)57(64-53(69)79,25-66-23-30-8-10-33(81-6)17-34(30)46(66)72)40-14-11-35-37(85-40)13-15-42(63-35)68-22-29(20-62-52(68)78)19-56(4,5)51(77)84-28-70-49(75)58(65-54(70)80,41-18-36-39(86-41)16-32(21-61-36)45(60)71)26-67-24-31-9-12-38(82-7)44(59)43(31)47(67)73/h8-18,21,29,40H,19-20,22-28H2,1-7H3,(H2,60,71)(H,62,78)(H,64,79)(H,65,80)/t29?,40?,57-,58-/m0/s1
• InChIKey: ZIQLYBMXZFQVEI-ZTPKTTQQSA-N
• XLogP: 3.91
• TPSA: 334.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.16
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate (CID 146620887) is [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C3C=Cc4nc(N5CC(CC(C)(C)C(=O)OCN6C(=O)N[C@@](CN7Cc8ccc(OC)c(F)c8C7=O)(c7cc8ncc(C(N)=O)cc8o7)C6=O)CNC5=O)ccc4O3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.

What is the InChIKey of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate?

The InChIKey is ZIQLYBMXZFQVEI-ZTPKTTQQSA-N. The full InChI is InChI=1S/C58H58FN11O16/c1-55(2,3)50(76)83-27-69-48(74)57(64-53(69)79,25-66-23-30-8-10-33(81-6)17-34(30)46(66)72)40-14-11-35-37(85-40)13-15-42(63-35)68-22-29(20-62-52(68)78)19-56(4,5)51(77)84-28-70-49(75)58(65-54(70)80,41-18-36-39(86-41)16-32(21-61-36)45(60)71)26-67-24-31-9-12-38(82-7)44(59)43(31)47(67)73/h8-18,21,29,40H,19-20,22-28H2,1-7H3,(H2,60,71)(H,62,78)(H,64,79)(H,65,80)/t29?,40?,57-,58-/m0/s1.

What are the key properties of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate?

[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate has a molecular weight of 1184.16 g/mol, XLogP of 3.91, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 3-[1-[2-[(4S)-1-(2,2-dimethylpropanoyloxymethyl)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2H-pyrano[3,2-b]pyridin-6-yl]-2-oxo-1,3-diazinan-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146620887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).