N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide

C28H36N4O5S — CID 54627487

About N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide

N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 54627487) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 54627487
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1
• InChI: InChI=1S/C28H36N4O5S/c1-20-17-32(21(2)19-33)38(35,36)27-12-11-23(10-6-9-22-7-4-5-8-22)15-25(27)37-26(20)18-31(3)28(34)24-16-29-13-14-30-24/h11-16,20-22,26,33H,4-5,7-9,17-19H2,1-3H3/t20-,21-,26+/m0/s1
• InChIKey: IVUSNLXISHLOEW-ISJBWFOZSA-N
• XLogP: 2.95
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide (CID 54627487) is N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1.

What is the InChIKey of N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide?

The InChIKey is IVUSNLXISHLOEW-ISJBWFOZSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-20-17-32(21(2)19-33)38(35,36)27-12-11-23(10-6-9-22-7-4-5-8-22)15-25(27)37-26(20)18-31(3)28(34)24-16-29-13-14-30-24/h11-16,20-22,26,33H,4-5,7-9,17-19H2,1-3H3/t20-,21-,26+/m0/s1.

What are the key properties of N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide?

N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54627487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).