4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol

C21H32N2O5S — CID 54623002

About 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol

4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol (PubChem CID 54623002) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 54623002
• Molecular Formula: C21H32N2O5S
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.20
• IUPAC Name: 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O
• InChI: InChI=1S/C21H32N2O5S/c1-15-12-23(16(2)14-24)29(26,27)20-8-7-17(9-10-21(3,4)25)11-18(20)28-19(15)13-22(5)6/h7-8,11,15-16,19,24-25H,12-14H2,1-6H3/t15-,16+,19+/m0/s1
• InChIKey: ZWVQEPOLYSDTGJ-FRQCXROJSA-N
• XLogP: 1.14
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
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 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol (CID 54623002) is 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O.

What is the InChIKey of 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is ZWVQEPOLYSDTGJ-FRQCXROJSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-15-12-23(16(2)14-24)29(26,27)20-8-7-17(9-10-21(3,4)25)11-18(20)28-19(15)13-22(5)6/h7-8,11,15-16,19,24-25H,12-14H2,1-6H3/t15-,16+,19+/m0/s1.

What are the key properties of 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?

4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 424.56 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 54623002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).