[2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate

C41H50N4O8S — CID 123774694

About [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate

[2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 123774694) has the molecular formula C41H50N4O8S and a molecular weight of 758.94 g/mol. Its IUPAC name is [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 123774694
• Molecular Formula: C41H50N4O8S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.33
• IUPAC Name: [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate
• SMILES: C=C1CC(OC2CCN(C(=O)OC(Cn3c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c4c(C)c(-c5ncco5)sc43)c3ccccc3)CC2)C1C1CC1C
• InChI: InChI=1S/C41H50N4O8S/c1-23-20-28(23)31-24(2)21-29(31)51-27-14-17-43(18-15-27)39(49)52-30(26-12-10-9-11-13-26)22-44-36-32(25(3)33(54-36)34-42-16-19-50-34)35(46)45(38(44)48)41(7,8)37(47)53-40(4,5)6/h9-13,16,19,23,27-31H,2,14-15,17-18,20-22H2,1,3-8H3
• InChIKey: GPWQLVJEQUSWPO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 135.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate (CID 123774694) is [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate is C=C1CC(OC2CCN(C(=O)OC(Cn3c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c4c(C)c(-c5ncco5)sc43)c3ccccc3)CC2)C1C1CC1C.

What is the InChIKey of [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is GPWQLVJEQUSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O8S/c1-23-20-28(23)31-24(2)21-29(31)51-27-14-17-43(18-15-27)39(49)52-30(26-12-10-9-11-13-26)22-44-36-32(25(3)33(54-36)34-42-16-19-50-34)35(46)45(38(44)48)41(7,8)37(47)53-40(4,5)6/h9-13,16,19,23,27-31H,2,14-15,17-18,20-22H2,1,3-8H3.

What are the key properties of [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate?

[2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 758.94 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethyl] 4-[2-(2-methylcyclopropyl)-3-methylidenecyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 123774694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).