(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C27H33FN2O4S — CID 54620223

About (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54620223) has the molecular formula C27H33FN2O4S and a molecular weight of 500.64 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54620223
• Molecular Formula: C27H33FN2O4S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.21
• IUPAC Name: (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O
• InChI: InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(10-9-21-7-8-21)14-25(27)34-26(19)17-29(3)16-23-5-4-6-24(28)13-23/h4-6,11-14,19-21,26,31H,7-8,15-18H2,1-3H3/t19-,20+,26+/m0/s1
• InChIKey: QRNUFNXANTZIGE-OUDXUNEISA-N
• XLogP: 3.49
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54620223) is (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-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,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O.

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

The InChIKey is QRNUFNXANTZIGE-OUDXUNEISA-N. The full InChI is InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(10-9-21-7-8-21)14-25(27)34-26(19)17-29(3)16-23-5-4-6-24(28)13-23/h4-6,11-14,19-21,26,31H,7-8,15-18H2,1-3H3/t19-,20+,26+/m0/s1.

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

(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 500.64 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54620223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).