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

C28H37FN2O4S — CID 54631195

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

(2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54631195) has the molecular formula C28H37FN2O4S and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54631195
• Molecular Formula: C28H37FN2O4S
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.25
• IUPAC Name: (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C28H37FN2O4S/c1-20(2)9-8-10-23-13-14-28-26(15-23)35-27(18-30(5)17-24-11-6-7-12-25(24)29)21(3)16-31(22(4)19-32)36(28,33)34/h6-7,11-15,20-22,27,32H,9,16-19H2,1-5H3/t21-,22-,27+/m0/s1
• InChIKey: BNELJHAJPOCTIA-BCQCSXDESA-N
• XLogP: 4.12
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.12
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 (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54631195) is (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.

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

The InChIKey is BNELJHAJPOCTIA-BCQCSXDESA-N. The full InChI is InChI=1S/C28H37FN2O4S/c1-20(2)9-8-10-23-13-14-28-26(15-23)35-27(18-30(5)17-24-11-6-7-12-25(24)29)21(3)16-31(22(4)19-32)36(28,33)34/h6-7,11-15,20-22,27,32H,9,16-19H2,1-5H3/t21-,22-,27+/m0/s1.

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

(2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 516.68 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54631195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).