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

C43H44N2O5 — CID 6697390

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

prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6697390) has the molecular formula C43H44N2O5 and a molecular weight of 668.83 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6697390
• Molecular Formula: C43H44N2O5
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.33
• IUPAC Name: prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C43H44N2O5/c1-2-23-48-43(47)44-27-35-15-9-16-37(24-35)38-17-10-18-39(25-38)42-49-40(26-41(50-42)36-21-19-34(31-46)20-22-36)30-45(28-32-11-5-3-6-12-32)29-33-13-7-4-8-14-33/h2-22,24-25,40-42,46H,1,23,26-31H2,(H,44,47)/t40-,41+,42+/m0/s1
• InChIKey: QGAFXZVDDFYDKS-FEWNNGCESA-N
• XLogP: 8.51
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	8.51
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-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6697390) is prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is QGAFXZVDDFYDKS-FEWNNGCESA-N. The full InChI is InChI=1S/C43H44N2O5/c1-2-23-48-43(47)44-27-35-15-9-16-37(24-35)38-17-10-18-39(25-38)42-49-40(26-41(50-42)36-21-19-34(31-46)20-22-36)30-45(28-32-11-5-3-6-12-32)29-33-13-7-4-8-14-33/h2-22,24-25,40-42,46H,1,23,26-31H2,(H,44,47)/t40-,41+,42+/m0/s1.

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

prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 668.83 g/mol, XLogP of 8.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6697390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).