N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide

C29H36N4O4 — CID 54630976

About N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide

N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide (PubChem CID 54630976) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide
• PubChem CID: 54630976
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1
• InChI: InChI=1S/C29H36N4O4/c1-20-17-33(21(2)19-34)29(36)25-14-23(12-11-22-8-4-5-9-22)16-31-28(25)37-26(20)18-32(3)27(35)15-24-10-6-7-13-30-24/h6-7,10,13-14,16,20-22,26,34H,4-5,8-9,15,17-19H2,1-3H3/t20-,21-,26+/m1/s1
• InChIKey: LFSDCFZUPWMBHZ-YPCDYVTLSA-N
• XLogP: 2.94
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.94
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-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide?

The IUPAC name of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide (CID 54630976) is N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1.

What is the InChIKey of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide?

The InChIKey is LFSDCFZUPWMBHZ-YPCDYVTLSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-20-17-33(21(2)19-34)29(36)25-14-23(12-11-22-8-4-5-9-22)16-31-28(25)37-26(20)18-32(3)27(35)15-24-10-6-7-13-30-24/h6-7,10,13-14,16,20-22,26,34H,4-5,8-9,15,17-19H2,1-3H3/t20-,21-,26+/m1/s1.

What are the key properties of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide?

N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide has a molecular weight of 504.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-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-methyl-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54630976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).