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

C39H39N3O8S — CID 6704768

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

benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6704768) has the molecular formula C39H39N3O8S and a molecular weight of 709.82 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6704768
• Molecular Formula: C39H39N3O8S
• Molecular Weight: 709.82 g/mol
• Exact Mass: 709.25
• IUPAC Name: benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
• InChI: InChI=1S/C39H39N3O8S/c1-24-34(23-51-32-18-14-30(15-19-32)40-25(2)44)49-38(50-36(24)28-10-8-26(21-43)9-11-28)29-12-16-31(17-13-29)42-35(45)20-33(37(42)46)41-39(47)48-22-27-6-4-3-5-7-27/h3-19,24,33-34,36,38,43H,20-23H2,1-2H3,(H,40,44)(H,41,47)/t24-,33?,34+,36?,38+/m0/s1
• InChIKey: FHCNJCXECCATAG-VTJHSUHSSA-N
• XLogP: 6.28
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
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-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6704768) is benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1.

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

The InChIKey is FHCNJCXECCATAG-VTJHSUHSSA-N. The full InChI is InChI=1S/C39H39N3O8S/c1-24-34(23-51-32-18-14-30(15-19-32)40-25(2)44)49-38(50-36(24)28-10-8-26(21-43)9-11-28)29-12-16-31(17-13-29)42-35(45)20-33(37(42)46)41-39(47)48-22-27-6-4-3-5-7-27/h3-19,24,33-34,36,38,43H,20-23H2,1-2H3,(H,40,44)(H,41,47)/t24-,33?,34+,36?,38+/m0/s1.

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

benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 709.82 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6704768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).