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

C33H38N2O5 — CID 6680117

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

N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6680117) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6680117
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C=CCN(C)C[C@H]1OC(c2ccc(CC(=O)Nc3cccc(C(C)=O)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C33H38N2O5/c1-5-17-35(4)20-30-22(2)32(26-13-11-25(21-36)12-14-26)40-33(39-30)27-15-9-24(10-16-27)18-31(38)34-29-8-6-7-28(19-29)23(3)37/h5-16,19,22,30,32-33,36H,1,17-18,20-21H2,2-4H3,(H,34,38)/t22-,30+,32?,33?/m0/s1
• InChIKey: OCUDCKLMFGBHGJ-YLKHCJKYSA-N
• XLogP: 5.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.47
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 N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6680117) is N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is C=CCN(C)C[C@H]1OC(c2ccc(CC(=O)Nc3cccc(C(C)=O)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C.

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

The InChIKey is OCUDCKLMFGBHGJ-YLKHCJKYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-17-35(4)20-30-22(2)32(26-13-11-25(21-36)12-14-26)40-33(39-30)27-15-9-24(10-16-27)18-31(38)34-29-8-6-7-28(19-29)23(3)37/h5-16,19,22,30,32-33,36H,1,17-18,20-21H2,2-4H3,(H,34,38)/t22-,30+,32?,33?/m0/s1.

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

N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6680117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).