N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide

C26H31N3O5 — CID 54627232

About N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide

N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide (PubChem CID 54627232) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide
• PubChem CID: 54627232
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)c1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-17-14-29(18(2)16-30)26(33)22-12-20(11-10-19(3)31)13-27-24(22)34-23(17)15-28(4)25(32)21-8-6-5-7-9-21/h5-9,12-13,17-19,23,30-31H,14-16H2,1-4H3/t17-,18+,19-,23+/m1/s1
• InChIKey: DVESAIPLDCUOPG-KCESLBEFSA-N
• XLogP: 1.81
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.81
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-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide?

The IUPAC name of N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide (CID 54627232) is N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide.

What is the SMILES notation for N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide?

The canonical SMILES for N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)c1ccccc1.

What is the InChIKey of N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide?

The InChIKey is DVESAIPLDCUOPG-KCESLBEFSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-14-29(18(2)16-30)26(33)22-12-20(11-10-19(3)31)13-27-24(22)34-23(17)15-28(4)25(32)21-8-6-5-7-9-21/h5-9,12-13,17-19,23,30-31H,14-16H2,1-4H3/t17-,18+,19-,23+/m1/s1.

What are the key properties of N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide?

N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide has a molecular weight of 465.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-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-methylbenzamide is sourced from PubChem (CID 54627232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).