3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

C32H35N3O5 — CID 54629889

About 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 54629889) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 54629889
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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#CCc3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-25(12-7-11-24-9-5-4-6-10-24)17-33-30(28)40-29(22)20-34(3)19-26-13-8-14-27(15-26)32(38)39/h4-6,8-10,13-17,22-23,29,36H,11,18-21H2,1-3H3,(H,38,39)/t22-,23+,29-/m1/s1
• InChIKey: OZCNBEZSONFPJB-RLPNJSHFSA-N
• XLogP: 3.73
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 54629889) is 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-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#CCc3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is OZCNBEZSONFPJB-RLPNJSHFSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-25(12-7-11-24-9-5-4-6-10-24)17-33-30(28)40-29(22)20-34(3)19-26-13-8-14-27(15-26)32(38)39/h4-6,8-10,13-17,22-23,29,36H,11,18-21H2,1-3H3,(H,38,39)/t22-,23+,29-/m1/s1.

What are the key properties of 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 541.65 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54629889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).