1-[2-[(4R,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]ethynyl]cyclopentan-1-ol

C23H34N2O5S — CID 54623624

About 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol

1-[2-[(4R,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]ethynyl]cyclopentan-1-ol (PubChem CID 54623624) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol
• PubChem CID: 54623624
• Molecular Formula: C23H34N2O5S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol
• SMILES: C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C
• InChI: InChI=1S/C23H34N2O5S/c1-17-14-25(18(2)16-26)31(28,29)22-8-7-19(9-12-23(27)10-5-6-11-23)13-20(22)30-21(17)15-24(3)4/h7-8,13,17-18,21,26-27H,5-6,10-11,14-16H2,1-4H3/t17-,18-,21-/m1/s1
• InChIKey: FOOMCEDJUHJRLO-DBXWQHBBSA-N
• XLogP: 1.67
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	1.67
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 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol (CID 54623624) is 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C.

What is the InChIKey of 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol?

The InChIKey is FOOMCEDJUHJRLO-DBXWQHBBSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-17-14-25(18(2)16-26)31(28,29)22-8-7-19(9-12-23(27)10-5-6-11-23)13-20(22)30-21(17)15-24(3)4/h7-8,13,17-18,21,26-27H,5-6,10-11,14-16H2,1-4H3/t17-,18-,21-/m1/s1.

What are the key properties of 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol?

1-[2-[(4R,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]ethynyl]cyclopentan-1-ol has a molecular weight of 450.60 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R,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]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 54623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).