N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide

C26H32N4O5 — CID 54618591

About N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide

N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide (PubChem CID 54618591) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide
• PubChem CID: 54618591
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide
• SMILES: C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2
• InChI: InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23-/m0/s1
• InChIKey: XXZIILLLBOPLBY-KGYLXKDPSA-N
• XLogP: 1.13
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	1.13
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-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide?

The IUPAC name of N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide (CID 54618591) is N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide.

What is the SMILES notation for N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide?

The canonical SMILES for N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide is C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2.

What is the InChIKey of N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide?

The InChIKey is XXZIILLLBOPLBY-KGYLXKDPSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23-/m0/s1.

What are the key properties of N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide?

N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide has a molecular weight of 480.57 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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-methyl-2-pyridin-4-ylacetamide is sourced from PubChem (CID 54618591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).