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

C41H40N4O7S — CID 6694325

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

benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6694325) has the molecular formula C41H40N4O7S and a molecular weight of 732.86 g/mol. Its IUPAC name is benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6694325
• Molecular Formula: C41H40N4O7S
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.26
• IUPAC Name: benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: Cn1ccnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)O1
• InChI: InChI=1S/C41H40N4O7S/c1-44-18-17-42-40(44)53-26-34-21-36(30-15-13-27(24-46)14-16-30)52-39(51-34)33-12-6-11-32(20-33)31-10-5-9-29(19-31)23-45-37(47)22-35(38(45)48)43-41(49)50-25-28-7-3-2-4-8-28/h2-20,34-36,39,46H,21-26H2,1H3,(H,43,49)/t34-,35?,36+,39+/m0/s1
• InChIKey: ANIPDJFACPWTFH-GRFBDGNWSA-N
• XLogP: 6.47
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6694325) is benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is Cn1ccnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)O1.

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

The InChIKey is ANIPDJFACPWTFH-GRFBDGNWSA-N. The full InChI is InChI=1S/C41H40N4O7S/c1-44-18-17-42-40(44)53-26-34-21-36(30-15-13-27(24-46)14-16-30)52-39(51-34)33-12-6-11-32(20-33)31-10-5-9-29(19-31)23-45-37(47)22-35(38(45)48)43-41(49)50-25-28-7-3-2-4-8-28/h2-20,34-36,39,46H,21-26H2,1H3,(H,43,49)/t34-,35?,36+,39+/m0/s1.

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

benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 732.86 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6694325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).