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

C27H33N3O5 — CID 54627578

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

N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide (PubChem CID 54627578) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
• PubChem CID: 54627578
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C27H33N3O5/c1-6-25(32)29(4)16-24-18(2)15-30(19(3)17-31)27(33)23-13-21(14-28-26(23)35-24)8-7-20-9-11-22(34-5)12-10-20/h9-14,18-19,24,31H,6,15-17H2,1-5H3/t18-,19-,24+/m0/s1
• InChIKey: UIVFTWDDRSITEY-AXHZCLLHSA-N
• XLogP: 2.58
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	2.58
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-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide?

The IUPAC name of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide (CID 54627578) is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide.

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

The canonical SMILES for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide is CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C.

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

The InChIKey is UIVFTWDDRSITEY-AXHZCLLHSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-25(32)29(4)16-24-18(2)15-30(19(3)17-31)27(33)23-13-21(14-28-26(23)35-24)8-7-20-9-11-22(34-5)12-10-20/h9-14,18-19,24,31H,6,15-17H2,1-5H3/t18-,19-,24+/m0/s1.

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

N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide has a molecular weight of 479.58 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54627578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).