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

C38H37N3O8S — CID 6706933

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

benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6706933) has the molecular formula C38H37N3O8S and a molecular weight of 695.79 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6706933
• Molecular Formula: C38H37N3O8S
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.23
• IUPAC Name: benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)O2)cc1
• InChI: InChI=1S/C38H37N3O8S/c1-24(43)39-29-13-17-32(18-14-29)50-23-31-19-34(27-9-7-25(21-42)8-10-27)49-37(48-31)28-11-15-30(16-12-28)41-35(44)20-33(36(41)45)40-38(46)47-22-26-5-3-2-4-6-26/h2-18,31,33-34,37,42H,19-23H2,1H3,(H,39,43)(H,40,46)/t31-,33?,34+,37+/m0/s1
• InChIKey: UBECWEUQTDBICK-ZCLUERIYSA-N
• XLogP: 6.03
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	6.03
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,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6706933) is benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)O2)cc1.

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

The InChIKey is UBECWEUQTDBICK-ZCLUERIYSA-N. The full InChI is InChI=1S/C38H37N3O8S/c1-24(43)39-29-13-17-32(18-14-29)50-23-31-19-34(27-9-7-25(21-42)8-10-27)49-37(48-31)28-11-15-30(16-12-28)41-35(44)20-33(36(41)45)40-38(46)47-22-26-5-3-2-4-6-26/h2-18,31,33-34,37,42H,19-23H2,1H3,(H,39,43)(H,40,46)/t31-,33?,34+,37+/m0/s1.

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

benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 695.79 g/mol, XLogP of 6.03, 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,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6706933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).