N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide

C26H37N3O6 — CID 54627818

About N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide

N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide (PubChem CID 54627818) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide
• PubChem CID: 54627818
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1
• InChI: InChI=1S/C26H37N3O6/c1-17-14-29(18(2)16-30)25(32)21-12-19(6-9-26(3,4)33)13-27-23(21)35-22(17)15-28(5)24(31)20-7-10-34-11-8-20/h12-13,17-18,20,22,30,33H,7-8,10-11,14-16H2,1-5H3/t17-,18-,22-/m0/s1
• InChIKey: LXERPBXZUAVTEI-SPEDKVCISA-N
• XLogP: 1.31
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
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-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide?

The IUPAC name of N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide (CID 54627818) is N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide.

What is the SMILES notation for N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide?

The canonical SMILES for N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1.

What is the InChIKey of N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide?

The InChIKey is LXERPBXZUAVTEI-SPEDKVCISA-N. The full InChI is InChI=1S/C26H37N3O6/c1-17-14-29(18(2)16-30)25(32)21-12-19(6-9-26(3,4)33)13-27-23(21)35-22(17)15-28(5)24(31)20-7-10-34-11-8-20/h12-13,17-18,20,22,30,33H,7-8,10-11,14-16H2,1-5H3/t17-,18-,22-/m0/s1.

What are the key properties of N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide?

N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-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-methyloxane-4-carboxamide is sourced from PubChem (CID 54627818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).