3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid

C27H33N3O6 — CID 54623524

About 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid

3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid (PubChem CID 54623524) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid
• PubChem CID: 54623524
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H33N3O6/c1-17-13-30(18(2)16-31)26(33)23-11-20(9-8-19(3)32)12-28-25(23)36-24(17)15-29(4)14-21-6-5-7-22(10-21)27(34)35/h5-7,10-12,17-19,24,31-32H,13-16H2,1-4H3,(H,34,35)/t17-,18+,19-,24-/m1/s1
• InChIKey: WNDPIFKYJIYEEO-NRAIQUKZSA-N
• XLogP: 1.86
• TPSA: 123.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
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 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid?

The IUPAC name of 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid (CID 54623524) is 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid?

The canonical SMILES for 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid?

The InChIKey is WNDPIFKYJIYEEO-NRAIQUKZSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-17-13-30(18(2)16-31)26(33)23-11-20(9-8-19(3)32)12-28-25(23)36-24(17)15-29(4)14-21-6-5-7-22(10-21)27(34)35/h5-7,10-12,17-19,24,31-32H,13-16H2,1-4H3,(H,34,35)/t17-,18+,19-,24-/m1/s1.

What are the key properties of 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid?

3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid has a molecular weight of 495.58 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S,3R)-8-[(3R)-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-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54623524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).