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

C42H39N3O7S — CID 4060738

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

benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4060738) has the molecular formula C42H39N3O7S and a molecular weight of 729.86 g/mol. Its IUPAC name is benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4060738
• Molecular Formula: C42H39N3O7S
• Molecular Weight: 729.86 g/mol
• Exact Mass: 729.25
• IUPAC Name: benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2cccc(-c3ccc(C4OC(CSc5ccccn5)CC(c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C42H39N3O7S/c46-25-28-12-14-32(15-13-28)37-22-35(27-53-38-11-4-5-20-43-38)51-41(52-37)33-18-16-31(17-19-33)34-10-6-9-30(21-34)24-45-39(47)23-36(40(45)48)44-42(49)50-26-29-7-2-1-3-8-29/h1-21,35-37,41,46H,22-27H2,(H,44,49)
• InChIKey: ZYJDTEHSJSVZOB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.86
LogP ≤ 5	7.13
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-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4060738) is benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2cccc(-c3ccc(C4OC(CSc5ccccn5)CC(c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1.

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

The InChIKey is ZYJDTEHSJSVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O7S/c46-25-28-12-14-32(15-13-28)37-22-35(27-53-38-11-4-5-20-43-38)51-41(52-37)33-18-16-31(17-19-33)34-10-6-9-30(21-34)24-45-39(47)23-36(40(45)48)44-42(49)50-26-29-7-2-1-3-8-29/h1-21,35-37,41,46H,22-27H2,(H,44,49).

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

benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 729.86 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4060738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).