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

C38H38N2O8S — CID 6705626

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

benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6705626) has the molecular formula C38H38N2O8S and a molecular weight of 682.80 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6705626
• Molecular Formula: C38H38N2O8S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.23
• IUPAC Name: benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: COc1ccccc1SC[C@@H]1O[C@H](c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C38H38N2O8S/c1-24-32(23-49-33-11-7-6-10-31(33)45-2)47-37(48-35(24)27-14-12-25(21-41)13-15-27)28-16-18-29(19-17-28)40-34(42)20-30(36(40)43)39-38(44)46-22-26-8-4-3-5-9-26/h3-19,24,30,32,35,37,41H,20-23H2,1-2H3,(H,39,44)/t24-,30?,32+,35?,37+/m1/s1
• InChIKey: CSDSJGFNYCCIND-GGZBHBFCSA-N
• XLogP: 6.33
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6705626) is benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is COc1ccccc1SC[C@@H]1O[C@H](c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is CSDSJGFNYCCIND-GGZBHBFCSA-N. The full InChI is InChI=1S/C38H38N2O8S/c1-24-32(23-49-33-11-7-6-10-31(33)45-2)47-37(48-35(24)27-14-12-25(21-41)13-15-27)28-16-18-29(19-17-28)40-34(42)20-30(36(40)43)39-38(44)46-22-26-8-4-3-5-9-26/h3-19,24,30,32,35,37,41H,20-23H2,1-2H3,(H,39,44)/t24-,30?,32+,35?,37+/m1/s1.

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

benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 682.80 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6705626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).