prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C38H42N2O5 — CID 6683453

About prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6683453) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6683453
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)Cc4ccccc4)O3)c2)c1
• InChI: InChI=1S/C38H42N2O5/c1-4-20-43-38(42)39-23-30-12-8-13-32(21-30)33-14-9-15-34(22-33)37-44-35(25-40(3)24-28-10-6-5-7-11-28)27(2)36(45-37)31-18-16-29(26-41)17-19-31/h4-19,21-22,27,35-37,41H,1,20,23-26H2,2-3H3,(H,39,42)/t27-,35+,36?,37+/m0/s1
• InChIKey: SSDHKINIEOWVNA-QTEGBPFXSA-N
• XLogP: 7.18
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.18
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,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6683453) is prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)Cc4ccccc4)O3)c2)c1.

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

The InChIKey is SSDHKINIEOWVNA-QTEGBPFXSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-4-20-43-38(42)39-23-30-12-8-13-32(21-30)33-14-9-15-34(22-33)37-44-35(25-40(3)24-28-10-6-5-7-11-28)27(2)36(45-37)31-18-16-29(26-41)17-19-31/h4-19,21-22,27,35-37,41H,1,20,23-26H2,2-3H3,(H,39,42)/t27-,35+,36?,37+/m0/s1.

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

prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 606.76 g/mol, XLogP of 7.18, 12 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,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6683453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).