3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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

C28H35N3O6 — CID 54622756

About 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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 54622756) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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: 54622756
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2ncc(C#CC(C)(C)O)cc2C1=O
• InChI: InChI=1S/C28H35N3O6/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-28(3,4)36)13-29-25(23)37-24(18)16-30(5)15-21-7-6-8-22(11-21)27(34)35/h6-8,11-13,18-19,24,32,36H,14-17H2,1-5H3,(H,34,35)/t18-,19+,24+/m0/s1
• InChIKey: ZIWOKIOPBHJLOI-XLNZFTOWSA-N
• XLogP: 2.25
• TPSA: 123.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.25
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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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 54622756) is 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2ncc(C#CC(C)(C)O)cc2C1=O.

What is the InChIKey of 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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 ZIWOKIOPBHJLOI-XLNZFTOWSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-28(3,4)36)13-29-25(23)37-24(18)16-30(5)15-21-7-6-8-22(11-21)27(34)35/h6-8,11-13,18-19,24,32,36H,14-17H2,1-5H3,(H,34,35)/t18-,19+,24+/m0/s1.

What are the key properties of 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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 509.60 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-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 54622756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).