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

C35H39N3O8 — CID 6698875

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

benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6698875) has the molecular formula C35H39N3O8 and a molecular weight of 629.71 g/mol. Its IUPAC name is benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6698875
• Molecular Formula: C35H39N3O8
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.27
• IUPAC Name: benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C35H39N3O8/c39-22-25-8-10-27(11-9-25)31-18-29(21-37-14-16-43-17-15-37)45-34(46-31)28-12-6-24(7-13-28)20-38-32(40)19-30(33(38)41)36-35(42)44-23-26-4-2-1-3-5-26/h1-13,29-31,34,39H,14-23H2,(H,36,42)/t29-,30?,31+,34+/m1/s1
• InChIKey: IAIFJYJMKSFUBX-FMNOVHIKSA-N
• XLogP: 3.61
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.61
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,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6698875) is benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.

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

The InChIKey is IAIFJYJMKSFUBX-FMNOVHIKSA-N. The full InChI is InChI=1S/C35H39N3O8/c39-22-25-8-10-27(11-9-25)31-18-29(21-37-14-16-43-17-15-37)45-34(46-31)28-12-6-24(7-13-28)20-38-32(40)19-30(33(38)41)36-35(42)44-23-26-4-2-1-3-5-26/h1-13,29-31,34,39H,14-23H2,(H,36,42)/t29-,30?,31+,34+/m1/s1.

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

benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 629.71 g/mol, XLogP of 3.61, 10 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,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6698875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).