N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide

C23H33N3O5S — CID 54620269

About N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54620269) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 54620269
• Molecular Formula: C23H33N3O5S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.21
• IUPAC Name: N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)S(C)(=O)=O
• InChI: InChI=1S/C23H33N3O5S/c1-16-13-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-6-8-18)12-24-22(20)31-21(16)14-25(3)32(4,29)30/h11-12,16-18,21,27H,5-8,13-15H2,1-4H3/t16-,17-,21-/m0/s1
• InChIKey: NZFBIPGWCASZAF-FIKGOQFSSA-N
• XLogP: 1.73
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	1.73
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 N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (CID 54620269) is N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)S(C)(=O)=O.

What is the InChIKey of N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?

The InChIKey is NZFBIPGWCASZAF-FIKGOQFSSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-16-13-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-6-8-18)12-24-22(20)31-21(16)14-25(3)32(4,29)30/h11-12,16-18,21,27H,5-8,13-15H2,1-4H3/t16-,17-,21-/m0/s1.

What are the key properties of N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?

N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54620269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).