[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C30H32N6O8 — CID 46190562

About [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190562) has the molecular formula C30H32N6O8 and a molecular weight of 604.62 g/mol. Its IUPAC name is [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 46190562
• Molecular Formula: C30H32N6O8
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.23
• IUPAC Name: [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCCNC5=O)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
• InChI: InChI=1S/C30H32N6O8/c1-29(2,3)26(39)43-16-36-25(38)30(33-28(36)41,15-34-14-17-6-7-18(42-4)12-19(17)24(34)37)22-13-20-21(44-22)8-9-23(32-20)35-11-5-10-31-27(35)40/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,31,40)(H,33,41)/t30-/m0/s1
• InChIKey: YPDVKAAVTKCEOE-PMERELPUSA-N
• XLogP: 2.71
• TPSA: 163.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190562) is [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCCNC5=O)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.

What is the InChIKey of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is YPDVKAAVTKCEOE-PMERELPUSA-N. The full InChI is InChI=1S/C30H32N6O8/c1-29(2,3)26(39)43-16-36-25(38)30(33-28(36)41,15-34-14-17-6-7-18(42-4)12-19(17)24(34)37)22-13-20-21(44-22)8-9-23(32-20)35-11-5-10-31-27(35)40/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,31,40)(H,33,41)/t30-/m0/s1.

What are the key properties of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 604.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(2-oxo-1,3-diazinan-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).