N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide

C26H32N2O6S — CID 54627058

About N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide

N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (PubChem CID 54627058) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
• PubChem CID: 54627058
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
• SMILES: COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
• InChI: InChI=1S/C26H32N2O6S/c1-18-15-28(19(2)17-29)35(31,32)26-13-10-22(7-6-21-8-11-23(33-5)12-9-21)14-24(26)34-25(18)16-27(4)20(3)30/h8-14,18-19,25,29H,15-17H2,1-5H3/t18-,19-,25+/m1/s1
• InChIKey: HZNUYIOHEMXREM-RRQZXNHTSA-N
• XLogP: 2.34
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?

The IUPAC name of N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (CID 54627058) is N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide.

What is the SMILES notation for N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?

The canonical SMILES for N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide is COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1.

What is the InChIKey of N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?

The InChIKey is HZNUYIOHEMXREM-RRQZXNHTSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-18-15-28(19(2)17-29)35(31,32)26-13-10-22(7-6-21-8-11-23(33-5)12-9-21)14-24(26)34-25(18)16-27(4)20(3)30/h8-14,18-19,25,29H,15-17H2,1-5H3/t18-,19-,25+/m1/s1.

What are the key properties of N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?

N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide has a molecular weight of 500.62 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).