N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

C28H42N4O4 — CID 54618194

About N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (PubChem CID 54618194) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
• PubChem CID: 54618194
• Molecular Formula: C28H42N4O4
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.32
• IUPAC Name: N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
• SMILES: CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2
• InChI: InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22-,25+/m0/s1
• InChIKey: VKSOWNIUNHUMMN-WRALFONMSA-N
• XLogP: 2.79
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	2.79
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]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (CID 54618194) is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.

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

The canonical SMILES for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2.

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

The InChIKey is VKSOWNIUNHUMMN-WRALFONMSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22-,25+/m0/s1.

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

N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide has a molecular weight of 498.67 g/mol, XLogP of 2.79, 8 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]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 54618194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).