(2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C23H36N2O4S — CID 54629966

About (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54629966) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54629966
• Molecular Formula: C23H36N2O4S
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.24
• IUPAC Name: (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C23H36N2O4S/c1-7-12-24(6)15-22-18(4)14-25(19(5)16-26)30(27,28)23-11-10-20(9-8-17(2)3)13-21(23)29-22/h10-11,13,17-19,22,26H,7,12,14-16H2,1-6H3/t18-,19+,22+/m1/s1
• InChIKey: CXYJEUBPAMYUHN-DXIQSLLYSA-N
• XLogP: 2.80
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	2.80
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-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54629966) is (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

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

The canonical SMILES for (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.

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

The InChIKey is CXYJEUBPAMYUHN-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-7-12-24(6)15-22-18(4)14-25(19(5)16-26)30(27,28)23-11-10-20(9-8-17(2)3)13-21(23)29-22/h10-11,13,17-19,22,26H,7,12,14-16H2,1-6H3/t18-,19+,22+/m1/s1.

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

(2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 436.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54629966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).