[1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium

C25H33N3O7P+ — CID 91895993

About [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium

[1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium (PubChem CID 91895993) has the molecular formula C25H33N3O7P+ and a molecular weight of 518.53 g/mol. Its IUPAC name is [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium.

Molecular Properties

• Compound Name: [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium
• PubChem CID: 91895993
• Molecular Formula: C25H33N3O7P+
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.21
• IUPAC Name: [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium
• SMILES: CC(=O)NC(CC(C)C)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
• InChI: InChI=1S/C25H32N3O7P/c1-16(2)12-22(26-17(3)29)24(30)28-11-7-10-23(28)36(33,34)15-19(25(31)32)13-20-14-21(27-35-20)18-8-5-4-6-9-18/h4-6,8-10,14,16,19,22,33-34H,7,11-13,15H2,1-3H3,(H-,26,29,31,32)/p+1
• InChIKey: FRYKQEYHZSBOGF-UHFFFAOYSA-O
• XLogP: 3.04
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?

The IUPAC name of [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium (CID 91895993) is [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium.

What is the SMILES notation for [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?

The canonical SMILES for [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium is CC(=O)NC(CC(C)C)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O.

What is the InChIKey of [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?

The InChIKey is FRYKQEYHZSBOGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N3O7P/c1-16(2)12-22(26-17(3)29)24(30)28-11-7-10-23(28)36(33,34)15-19(25(31)32)13-20-14-21(27-35-20)18-8-5-4-6-9-18/h4-6,8-10,14,16,19,22,33-34H,7,11-13,15H2,1-3H3,(H-,26,29,31,32)/p+1.

What are the key properties of [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?

[1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium has a molecular weight of 518.53 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-acetamido-4-methylpentanoyl)-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium is sourced from PubChem (CID 91895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).