N-[[(2S,3R)-8-[3-(dimethylamino)prop-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

C26H34N4O5S — CID 54626347

About N-[[(2S,3R)-8-[3-(dimethylamino)prop-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

N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 54626347) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[[(2S,3R)-8-[3-(dimethylamino)prop-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: N-[[(2S,3R)-8-[3-(dimethylamino)prop-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: 54626347
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[[(2S,3R)-8-[3-(dimethylamino)prop-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: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H34N4O5S/c1-19-16-30(20(2)18-31)26(32)23-14-21(10-9-13-28(3)4)15-27-25(23)35-24(19)17-29(5)36(33,34)22-11-7-6-8-12-22/h6-8,11-12,14-15,19-20,24,31H,13,16-18H2,1-5H3/t19-,20-,24-/m1/s1
• InChIKey: DQZXQUCOMPAXON-YOSAUDMPSA-N
• XLogP: 1.54
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	1.54
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-[[(2S,3R)-8-[3-(dimethylamino)prop-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 N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 54626347) is N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 DQZXQUCOMPAXON-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-19-16-30(20(2)18-31)26(32)23-14-21(10-9-13-28(3)4)15-27-25(23)35-24(19)17-29(5)36(33,34)22-11-7-6-8-12-22/h6-8,11-12,14-15,19-20,24,31H,13,16-18H2,1-5H3/t19-,20-,24-/m1/s1.

What are the key properties of N-[[(2S,3R)-8-[3-(dimethylamino)prop-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?

N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 514.65 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-8-[3-(dimethylamino)prop-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 54626347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).