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

C26H31N5O8S — CID 155558795

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

2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (PubChem CID 155558795) has the molecular formula C26H31N5O8S and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 155558795
• Molecular Formula: C26H31N5O8S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-(2,4-dioxopyrimidin-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)Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H31N5O8S/c1-18(2)15-30(40(38,39)21-10-8-20(9-11-21)31(36)37)16-23(32)22(14-19-6-4-3-5-7-19)27-25(34)17-29-13-12-24(33)28-26(29)35/h3-13,18,22-23,32H,14-17H2,1-2H3,(H,27,34)(H,28,33,35)/t22-,23+/m0/s1
• InChIKey: JTQSHEHLXFYSMO-XZOQPEGZSA-N
• XLogP: 0.88
• TPSA: 184.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide (CID 155558795) is 2-(2,4-dioxopyrimidin-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-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(2,4-dioxopyrimidin-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)Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is JTQSHEHLXFYSMO-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31N5O8S/c1-18(2)15-30(40(38,39)21-10-8-20(9-11-21)31(36)37)16-23(32)22(14-19-6-4-3-5-7-19)27-25(34)17-29-13-12-24(33)28-26(29)35/h3-13,18,22-23,32H,14-17H2,1-2H3,(H,27,34)(H,28,33,35)/t22-,23+/m0/s1.

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

2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 573.63 g/mol, XLogP of 0.88, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 155558795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).