N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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

C27H32N4O4 — CID 54628583

About N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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 54628583) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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: 54628583
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O
• InChI: InChI=1S/C27H32N4O4/c1-18-15-31(19(2)17-32)27(34)23-12-21(10-9-20-7-8-20)14-29-26(23)35-24(18)16-30(3)25(33)13-22-6-4-5-11-28-22/h4-6,11-12,14,18-20,24,32H,7-8,13,15-17H2,1-3H3/t18-,19+,24+/m0/s1
• InChIKey: SJUNDYHWBKOLHO-XLNZFTOWSA-N
• XLogP: 2.16
• TPSA: 95.86 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	476.58
LogP ≤ 5	2.16
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)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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 54628583) is N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O.

What is the InChIKey of N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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 SJUNDYHWBKOLHO-XLNZFTOWSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-15-31(19(2)17-32)27(34)23-12-21(10-9-20-7-8-20)14-29-26(23)35-24(18)16-30(3)25(33)13-22-6-4-5-11-28-22/h4-6,11-12,14,18-20,24,32H,7-8,13,15-17H2,1-3H3/t18-,19+,24+/m0/s1.

What are the key properties of N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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-[[(2S,3S)-8-(2-cyclopropylethynyl)-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 476.58 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-8-(2-cyclopropylethynyl)-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 54628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).