3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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

C28H36N4O5 — CID 54627332

About 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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 54627332) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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: 54627332
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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#CCN(C)C)cnc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H36N4O5/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)37-25(19)17-31(5)16-22-8-6-10-23(12-22)28(35)36/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3,(H,35,36)/t19-,20+,25+/m1/s1
• InChIKey: HDGDOHARVKYEIP-RNHFSVANSA-N
• XLogP: 2.05
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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 54627332) is 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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#CCN(C)C)cnc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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 HDGDOHARVKYEIP-RNHFSVANSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)37-25(19)17-31(5)16-22-8-6-10-23(12-22)28(35)36/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3,(H,35,36)/t19-,20+,25+/m1/s1.

What are the key properties of 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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-[[[(2R,3R)-8-[3-(dimethylamino)prop-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 508.62 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2R,3R)-8-[3-(dimethylamino)prop-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 54627332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).