N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide

C28H33N3O5 — CID 54628580

About N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide (PubChem CID 54628580) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
• PubChem CID: 54628580
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
• SMILES: COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1
• InChI: InChI=1S/C28H33N3O5/c1-18-15-31(19(2)17-32)28(34)24-13-21(9-8-20-6-5-7-23(12-20)35-4)14-29-26(24)36-25(18)16-30(3)27(33)22-10-11-22/h5-7,12-14,18-19,22,25,32H,10-11,15-17H2,1-4H3/t18-,19+,25-/m1/s1
• InChIKey: ZUMAXLOXVUNOOH-HHJKRLRDSA-N
• XLogP: 2.58
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.58
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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide?

The IUPAC name of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide (CID 54628580) is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide.

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

The canonical SMILES for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide is COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1.

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

The InChIKey is ZUMAXLOXVUNOOH-HHJKRLRDSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-18-15-31(19(2)17-32)28(34)24-13-21(9-8-20-6-5-7-23(12-20)35-4)14-29-26(24)36-25(18)16-30(3)27(33)22-10-11-22/h5-7,12-14,18-19,22,25,32H,10-11,15-17H2,1-4H3/t18-,19+,25-/m1/s1.

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

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 54628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).