(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C29H34N4O5S — CID 54627675

About (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54627675) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54627675
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C29H34N4O5S/c1-21-16-33(22(2)19-34)39(35,36)29-12-10-23(9-11-25-7-5-6-8-26(25)37-4)13-27(29)38-28(21)18-32(3)17-24-14-30-20-31-15-24/h5-8,10,12-15,20-22,28,34H,16-19H2,1-4H3/t21-,22+,28-/m0/s1
• InChIKey: YLMWHHWYIGARGO-TYPXCFOJSA-N
• XLogP: 2.79
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54627675) is (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

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

The canonical SMILES for (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O.

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

The InChIKey is YLMWHHWYIGARGO-TYPXCFOJSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-21-16-33(22(2)19-34)39(35,36)29-12-10-23(9-11-25-7-5-6-8-26(25)37-4)13-27(29)38-28(21)18-32(3)17-24-14-30-20-31-15-24/h5-8,10,12-15,20-22,28,34H,16-19H2,1-4H3/t21-,22+,28-/m0/s1.

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

(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 550.68 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54627675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).