N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide

C29H37N3O5S — CID 134153794

About N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide

N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide (PubChem CID 134153794) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide
• PubChem CID: 134153794
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C29H37N3O5S/c1-21-19-32(22(2)20-33)38(35,36)28-14-12-23(10-11-24-7-6-16-30-18-24)17-27(28)37-26(21)13-15-29(34)31-25-8-4-3-5-9-25/h6-7,12,14,16-18,21-22,25-26,33H,3-5,8-9,13,15,19-20H2,1-2H3,(H,31,34)/t21-,22+,26+/m1/s1
• InChIKey: WYISSOVUEPHKHV-UFPGJGBJSA-N
• XLogP: 3.48
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.48
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 N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide?

The IUPAC name of N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide (CID 134153794) is N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide.

What is the SMILES notation for N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide?

The canonical SMILES for N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CCC(=O)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide?

The InChIKey is WYISSOVUEPHKHV-UFPGJGBJSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-21-19-32(22(2)20-33)38(35,36)28-14-12-23(10-11-24-7-6-16-30-18-24)17-27(28)37-26(21)13-15-29(34)31-25-8-4-3-5-9-25/h6-7,12,14,16-18,21-22,25-26,33H,3-5,8-9,13,15,19-20H2,1-2H3,(H,31,34)/t21-,22+,26+/m1/s1.

What are the key properties of N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide?

N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide has a molecular weight of 539.70 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]propanamide is sourced from PubChem (CID 134153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).