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

C26H40N2O5S — CID 54618159

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

(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54618159) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54618159
• Molecular Formula: C26H40N2O5S
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.27
• IUPAC Name: (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25-/m0/s1
• InChIKey: YPWSXDREONXLFW-WATLYSKOSA-N
• XLogP: 2.97
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
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 (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54618159) is (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

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

The canonical SMILES for (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.

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

The InChIKey is YPWSXDREONXLFW-WATLYSKOSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25-/m0/s1.

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

(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 492.68 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54618159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).