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

C20H30N2O5S — CID 54629593

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

(2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol (PubChem CID 54629593) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
• PubChem CID: 54629593
• Molecular Formula: C20H30N2O5S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.19
• IUPAC Name: (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
• SMILES: C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C20H30N2O5S/c1-14-11-22(15(2)13-23)28(25,26)20-9-8-17(7-6-16(3)24)10-18(20)27-19(14)12-21(4)5/h8-10,14-16,19,23-24H,11-13H2,1-5H3/t14-,15-,16+,19+/m0/s1
• InChIKey: UGXKLSUPAKEXSI-YIOZNXECSA-N
• XLogP: 0.75
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	0.75
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 (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol?

The IUPAC name of (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol (CID 54629593) is (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol.

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

The canonical SMILES for (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol is C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.

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

The InChIKey is UGXKLSUPAKEXSI-YIOZNXECSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-14-11-22(15(2)13-23)28(25,26)20-9-8-17(7-6-16(3)24)10-18(20)27-19(14)12-21(4)5/h8-10,14-16,19,23-24H,11-13H2,1-5H3/t14-,15-,16+,19+/m0/s1.

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

(2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol has a molecular weight of 410.54 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol is sourced from PubChem (CID 54629593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).