prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate

C31H36N2O5 — CID 6700289

About prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate

prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 6700289) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 6700289
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H36N2O5/c1-3-17-36-31(35)32-19-23-9-15-27(16-10-23)30-37-28(21-33(2)20-24-7-5-4-6-8-24)18-29(38-30)26-13-11-25(22-34)12-14-26/h3-16,28-30,34H,1,17-22H2,2H3,(H,32,35)/t28-,29+,30+/m1/s1
• InChIKey: RVYHSKHYQRZXSE-NGDRWEMDSA-N
• XLogP: 5.27
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 6700289) is prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The InChIKey is RVYHSKHYQRZXSE-NGDRWEMDSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-3-17-36-31(35)32-19-23-9-15-27(16-10-23)30-37-28(21-33(2)20-24-7-5-4-6-8-24)18-29(38-30)26-13-11-25(22-34)12-14-26/h3-16,28-30,34H,1,17-22H2,2H3,(H,32,35)/t28-,29+,30+/m1/s1.

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

prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 6700289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).