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

C33H34N6O7S — CID 4052549

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

benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4052549) has the molecular formula C33H34N6O7S and a molecular weight of 658.74 g/mol. Its IUPAC name is benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4052549
• Molecular Formula: C33H34N6O7S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.22
• IUPAC Name: benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1
• InChI: InChI=1S/C33H34N6O7S/c1-38-32(35-36-37-38)47-20-26-15-28(24-11-9-22(18-40)10-12-24)46-31(45-26)25-13-7-21(8-14-25)17-39-29(41)16-27(30(39)42)34-33(43)44-19-23-5-3-2-4-6-23/h2-14,26-28,31,40H,15-20H2,1H3,(H,34,43)
• InChIKey: FDJHFSHFHDLIKL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 158.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4052549) is benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1.

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

The InChIKey is FDJHFSHFHDLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O7S/c1-38-32(35-36-37-38)47-20-26-15-28(24-11-9-22(18-40)10-12-24)46-31(45-26)25-13-7-21(8-14-25)17-39-29(41)16-27(30(39)42)34-33(43)44-19-23-5-3-2-4-6-23/h2-14,26-28,31,40H,15-20H2,1H3,(H,34,43).

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

benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 658.74 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4052549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).