(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C30H36N2O4S — CID 54618882

About (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54618882) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54618882
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/b15-14+/t23-,24+,29+/m1/s1
• InChIKey: PPFWZCPDKUHMOP-YABOWLSTSA-N
• XLogP: 4.76
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54618882) is (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1.

What is the InChIKey of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is PPFWZCPDKUHMOP-YABOWLSTSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/b15-14+/t23-,24+,29+/m1/s1.

What are the key properties of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 520.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54618882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).