benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C46H48N6O7 — CID 4683936

About benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4683936) has the molecular formula C46H48N6O7 and a molecular weight of 796.93 g/mol. Its IUPAC name is benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4683936
• Molecular Formula: C46H48N6O7
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.36
• IUPAC Name: benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C46H48N6O7/c1-31-40(28-50-22-24-51(25-23-50)45-47-20-7-21-48-45)58-44(59-42(31)35-14-12-32(29-53)13-15-35)36-18-16-34(17-19-36)38-11-6-5-10-37(38)27-52-41(54)26-39(43(52)55)49-46(56)57-30-33-8-3-2-4-9-33/h2-21,31,39-40,42,44,53H,22-30H2,1H3,(H,49,56)
• InChIKey: XSEBBUPOYFQBBV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 146.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4683936) is benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The InChIKey is XSEBBUPOYFQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O7/c1-31-40(28-50-22-24-51(25-23-50)45-47-20-7-21-48-45)58-44(59-42(31)35-14-12-32(29-53)13-15-35)36-18-16-34(17-19-36)38-11-6-5-10-37(38)27-52-41(54)26-39(43(52)55)49-46(56)57-30-33-8-3-2-4-9-33/h2-21,31,39-40,42,44,53H,22-30H2,1H3,(H,49,56).

What are the key properties of benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 796.93 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).