N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide

C24H34N6O5S — CID 54626674

About N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide

N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 54626674) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide
• PubChem CID: 54626674
• Molecular Formula: C24H34N6O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C24H34N6O5S/c1-17-12-30(18(2)15-31)24(32)20-10-19(8-7-9-27(3)4)11-25-23(20)35-21(17)13-29(6)36(33,34)22-14-28(5)16-26-22/h10-11,14,16-18,21,31H,9,12-13,15H2,1-6H3/t17-,18-,21+/m0/s1
• InChIKey: NOPQZYWUNRGSAP-BBTUJRGHSA-N
• XLogP: 0.27
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide (CID 54626674) is N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide.

What is the SMILES notation for N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide?

The canonical SMILES for N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide?

The InChIKey is NOPQZYWUNRGSAP-BBTUJRGHSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-17-12-30(18(2)15-31)24(32)20-10-19(8-7-9-27(3)4)11-25-23(20)35-21(17)13-29(6)36(33,34)22-14-28(5)16-26-22/h10-11,14,16-18,21,31H,9,12-13,15H2,1-6H3/t17-,18-,21+/m0/s1.

What are the key properties of N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide?

N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-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]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 54626674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).