N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide

C25H35N5O5S — CID 54625744

About N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide

N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 54625744) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide
• PubChem CID: 54625744
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide
• SMILES: CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2
• InChI: InChI=1S/C25H35N5O5S/c1-17(2)8-7-9-20-10-21-24(26-11-20)35-22(18(3)12-30(25(21)32)19(4)15-31)13-29(6)36(33,34)23-14-28(5)16-27-23/h10-11,14,16-19,22,31H,8,12-13,15H2,1-6H3/t18-,19-,22+/m1/s1
• InChIKey: XJRSEOGEGDSSIC-KNKQGSTJSA-N
• XLogP: 1.75
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide (CID 54625744) is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide is CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2.

What is the InChIKey of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide?

The InChIKey is XJRSEOGEGDSSIC-KNKQGSTJSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-17(2)8-7-9-20-10-21-24(26-11-20)35-22(18(3)12-30(25(21)32)19(4)15-31)13-29(6)36(33,34)23-14-28(5)16-27-23/h10-11,14,16-19,22,31H,8,12-13,15H2,1-6H3/t18-,19-,22+/m1/s1.

What are the key properties of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethylimidazole-4-sulfonamide?

N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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 517.65 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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 54625744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).