3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide

C25H27N5O9 — CID 68635626

About 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide

3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide (PubChem CID 68635626) has the molecular formula C25H27N5O9 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide
• PubChem CID: 68635626
• Molecular Formula: C25H27N5O9
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide
• SMILES: Cc1cn([C@@]2(CCCNC(=O)c3ccc(ON4C(=O)CCC4=O)c(C#N)c3)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H27N5O9/c1-14-12-29(24(37)28-22(14)35)25(10-17(32)19(13-31)38-25)7-2-8-27-23(36)15-3-4-18(16(9-15)11-26)39-30-20(33)5-6-21(30)34/h3-4,9,12,17,19,31-32H,2,5-8,10,13H2,1H3,(H,27,36)(H,28,35,37)/t17-,19+,25+/m0/s1
• InChIKey: OKLQONQTSLWJRO-SXMMONRFSA-N
• XLogP: -0.84
• TPSA: 204.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide?

The IUPAC name of 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide (CID 68635626) is 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide.

What is the SMILES notation for 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide?

The canonical SMILES for 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide is Cc1cn([C@@]2(CCCNC(=O)c3ccc(ON4C(=O)CCC4=O)c(C#N)c3)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide?

The InChIKey is OKLQONQTSLWJRO-SXMMONRFSA-N. The full InChI is InChI=1S/C25H27N5O9/c1-14-12-29(24(37)28-22(14)35)25(10-17(32)19(13-31)38-25)7-2-8-27-23(36)15-3-4-18(16(9-15)11-26)39-30-20(33)5-6-21(30)34/h3-4,9,12,17,19,31-32H,2,5-8,10,13H2,1H3,(H,27,36)(H,28,35,37)/t17-,19+,25+/m0/s1.

What are the key properties of 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide?

3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide has a molecular weight of 541.52 g/mol, XLogP of -0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-(2,5-dioxopyrrolidin-1-yl)oxy-N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]benzamide is sourced from PubChem (CID 68635626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).