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

C27H42N2O5S — CID 54627950

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

(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54627950) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-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-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54627950
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: (2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C27H42N2O5S/c1-20(2)7-6-8-23-9-10-27-25(15-23)34-26(18-28(5)17-24-11-13-33-14-12-24)21(3)16-29(22(4)19-30)35(27,31)32/h9-10,15,20-22,24,26,30H,7,11-14,16-19H2,1-5H3/t21-,22+,26+/m1/s1
• InChIKey: IESNRMNJNKVDFD-UFPGJGBJSA-N
• XLogP: 3.21
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.21
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-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-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-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54627950) is (2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-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-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-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-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CC(C)CC#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-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is IESNRMNJNKVDFD-UFPGJGBJSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-20(2)7-6-8-23-9-10-27-25(15-23)34-26(18-28(5)17-24-11-13-33-14-12-24)21(3)16-29(22(4)19-30)35(27,31)32/h9-10,15,20-22,24,26,30H,7,11-14,16-19H2,1-5H3/t21-,22+,26+/m1/s1.

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

(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 506.71 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54627950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).