N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide

C25H33N3O5S2 — CID 54627184

About N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide

N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide (PubChem CID 54627184) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide
• PubChem CID: 54627184
• Molecular Formula: C25H33N3O5S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-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)c1cccs1)O2
• InChI: InChI=1S/C25H33N3O5S2/c1-17(2)8-6-9-20-12-21-24(26-13-20)33-22(18(3)14-28(25(21)30)19(4)16-29)15-27(5)35(31,32)23-10-7-11-34-23/h7,10-13,17-19,22,29H,8,14-16H2,1-5H3/t18-,19+,22-/m1/s1
• InChIKey: TVXJTVGGVFAPKS-XQBPLPMBSA-N
• XLogP: 3.08
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
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 N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide?

The IUPAC name of N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide (CID 54627184) is N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide?

The canonical SMILES for N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-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)c1cccs1)O2.

What is the InChIKey of N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide?

The InChIKey is TVXJTVGGVFAPKS-XQBPLPMBSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-17(2)8-6-9-20-12-21-24(26-13-20)33-22(18(3)14-28(25(21)30)19(4)16-29)15-27(5)35(31,32)23-10-7-11-34-23/h7,10-13,17-19,22,29H,8,14-16H2,1-5H3/t18-,19+,22-/m1/s1.

What are the key properties of N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide?

N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide has a molecular weight of 519.69 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-5-[(2S)-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-methylthiophene-2-sulfonamide is sourced from PubChem (CID 54627184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).