2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

C26H31FN6O7S — CID 155537777

About 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide

2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (PubChem CID 155537777) has the molecular formula C26H31FN6O7S and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 155537777
• Molecular Formula: C26H31FN6O7S
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(F)c(N)nc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H31FN6O7S/c1-17(2)13-32(41(39,40)20-10-8-19(9-11-20)33(37)38)15-23(34)22(12-18-6-4-3-5-7-18)29-24(35)16-31-14-21(27)25(28)30-26(31)36/h3-11,14,17,22-23,34H,12-13,15-16H2,1-2H3,(H,29,35)(H2,28,30,36)/t22-,23+/m0/s1
• InChIKey: JMIQDUFANYKBGP-XZOQPEGZSA-N
• XLogP: 1.31
• TPSA: 190.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (CID 155537777) is 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(F)c(N)nc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is JMIQDUFANYKBGP-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31FN6O7S/c1-17(2)13-32(41(39,40)20-10-8-19(9-11-20)33(37)38)15-23(34)22(12-18-6-4-3-5-7-18)29-24(35)16-31-14-21(27)25(28)30-26(31)36/h3-11,14,17,22-23,34H,12-13,15-16H2,1-2H3,(H,29,35)(H2,28,30,36)/t22-,23+/m0/s1.

What are the key properties of 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 590.63 g/mol, XLogP of 1.31, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 155537777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).