N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide

C28H29N5O4 — CID 54620394

About N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 54620394) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 54620394
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1
• InChI: InChI=1S/C28H29N5O4/c1-19-16-33(20(2)18-34)27(35)23-14-21(10-11-22-8-4-6-12-29-22)15-31-26(23)37-25(19)17-32(3)28(36)24-9-5-7-13-30-24/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25-/m1/s1
• InChIKey: GDFTUALOSPIEHY-OHUGHZGNSA-N
• XLogP: 2.26
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.26
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)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide (CID 54620394) is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1.

What is the InChIKey of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide?

The InChIKey is GDFTUALOSPIEHY-OHUGHZGNSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-19-16-33(20(2)18-34)27(35)23-14-21(10-11-22-8-4-6-12-29-22)15-31-26(23)37-25(19)17-32(3)28(36)24-9-5-7-13-30-24/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25-/m1/s1.

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

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 54620394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).