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

C45H46N4O7 — CID 4581876

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

benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4581876) has the molecular formula C45H46N4O7 and a molecular weight of 754.88 g/mol. Its IUPAC name is benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4581876
• Molecular Formula: C45H46N4O7
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.34
• IUPAC Name: benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)O1
• InChI: InChI=1S/C45H46N4O7/c1-48(22-20-38-15-5-6-21-46-38)28-39-25-41(34-18-16-31(29-50)17-19-34)56-44(55-39)37-14-8-13-36(24-37)35-12-7-11-33(23-35)27-49-42(51)26-40(43(49)52)47-45(53)54-30-32-9-3-2-4-10-32/h2-19,21,23-24,39-41,44,50H,20,22,25-30H2,1H3,(H,47,53)
• InChIKey: VOJDLCUSXYIOMP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 130.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4581876) is benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)O1.

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

The InChIKey is VOJDLCUSXYIOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O7/c1-48(22-20-38-15-5-6-21-46-38)28-39-25-41(34-18-16-31(29-50)17-19-34)56-44(55-39)37-14-8-13-36(24-37)35-12-7-11-33(23-35)27-49-42(51)26-40(43(49)52)47-45(53)54-30-32-9-3-2-4-10-32/h2-19,21,23-24,39-41,44,50H,20,22,25-30H2,1H3,(H,47,53).

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

benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 754.88 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4581876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).