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

C28H34N4O6S — CID 44506117

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

4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 44506117) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
• PubChem CID: 44506117
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
• SMILES: CCCC(O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C28H34N4O6S/c1-5-6-23(34)10-7-22-13-25-27(30-15-22)38-26(19(2)16-32(28(25)35)20(3)18-33)17-31(4)39(36,37)24-11-8-21(14-29)9-12-24/h8-9,11-13,15,19-20,23,26,33-34H,5-6,16-18H2,1-4H3/t19-,20+,23?,26-/m0/s1
• InChIKey: FYUFWXPRBQNAGK-WHPUTTHLSA-N
• XLogP: 2.01
• TPSA: 144.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 44506117) is 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.

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

The canonical SMILES for 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is CCCC(O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C#N)cc1)O2.

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

The InChIKey is FYUFWXPRBQNAGK-WHPUTTHLSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-5-6-23(34)10-7-22-13-25-27(30-15-22)38-26(19(2)16-32(28(25)35)20(3)18-33)17-31(4)39(36,37)24-11-8-21(14-29)9-12-24/h8-9,11-13,15,19-20,23,26,33-34H,5-6,16-18H2,1-4H3/t19-,20+,23?,26-/m0/s1.

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

4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44506117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).