benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C47H49N3O9 — CID 6686201

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

benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6686201) has the molecular formula C47H49N3O9 and a molecular weight of 799.92 g/mol. Its IUPAC name is benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6686201
• Molecular Formula: C47H49N3O9
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.35
• IUPAC Name: benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]1CN(C)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C47H49N3O9/c1-30-42(27-49(2)26-41(53)36-12-8-13-38(52)23-36)58-46(59-44(30)34-17-15-31(28-51)16-18-34)35-21-19-33(20-22-35)39-14-7-6-11-37(39)25-50-43(54)24-40(45(50)55)48-47(56)57-29-32-9-4-3-5-10-32/h3-23,30,40-42,44,46,51-53H,24-29H2,1-2H3,(H,48,56)/t30-,40?,41+,42+,44?,46+/m0/s1
• InChIKey: GTSHMAODWINNAV-ADUUMTQTSA-N
• XLogP: 6.56
• TPSA: 158.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
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-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6686201) is benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]1CN(C)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is GTSHMAODWINNAV-ADUUMTQTSA-N. The full InChI is InChI=1S/C47H49N3O9/c1-30-42(27-49(2)26-41(53)36-12-8-13-38(52)23-36)58-46(59-44(30)34-17-15-31(28-51)16-18-34)35-21-19-33(20-22-35)39-14-7-6-11-37(39)25-50-43(54)24-40(45(50)55)48-47(56)57-29-32-9-4-3-5-10-32/h3-23,30,40-42,44,46,51-53H,24-29H2,1-2H3,(H,48,56)/t30-,40?,41+,42+,44?,46+/m0/s1.

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

benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 799.92 g/mol, XLogP of 6.56, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6686201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).