(2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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

C27H36N4O4S — CID 54618465

About (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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 54618465) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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: 54618465
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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: C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1
• InChI: InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m1/s1
• InChIKey: GVDJVSBPXRZCOM-IPVFLDMMSA-N
• XLogP: 2.92
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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 54618465) is (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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 C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1.

What is the InChIKey of (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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 GVDJVSBPXRZCOM-IPVFLDMMSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m1/s1.

What are the key properties of (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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-[(4R,5S)-8-(2-cyclopentylethynyl)-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 512.68 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-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 54618465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).