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

C43H41N3O8S — CID 6689418

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

benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6689418) has the molecular formula C43H41N3O8S and a molecular weight of 759.88 g/mol. Its IUPAC name is benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6689418
• Molecular Formula: C43H41N3O8S
• Molecular Weight: 759.88 g/mol
• Exact Mass: 759.26
• IUPAC Name: benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O[C@H]1CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C43H41N3O8S/c1-28-37(27-55-39-13-7-8-22-46(39)51)53-42(54-40(28)32-16-14-29(25-47)15-17-32)33-20-18-31(19-21-33)35-12-6-5-11-34(35)24-45-38(48)23-36(41(45)49)44-43(50)52-26-30-9-3-2-4-10-30/h2-22,28,36-37,40,42,47H,23-27H2,1H3,(H,44,50)/t28-,36?,37+,40?,42+/m1/s1
• InChIKey: ALRIVILLNWTXRL-WTTQBNNISA-N
• XLogP: 6.62
• TPSA: 141.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6689418) is benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-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-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O[C@H]1CSc1cccc[n+]1[O-].

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

The InChIKey is ALRIVILLNWTXRL-WTTQBNNISA-N. The full InChI is InChI=1S/C43H41N3O8S/c1-28-37(27-55-39-13-7-8-22-46(39)51)53-42(54-40(28)32-16-14-29(25-47)15-17-32)33-20-18-31(19-21-33)35-12-6-5-11-34(35)24-45-38(48)23-36(41(45)49)44-43(50)52-26-30-9-3-2-4-10-30/h2-22,28,36-37,40,42,47H,23-27H2,1H3,(H,44,50)/t28-,36?,37+,40?,42+/m1/s1.

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

benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 759.88 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6689418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).