4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C31H35N2O7P — CID 76574022

About 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 76574022) has the molecular formula C31H35N2O7P and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 76574022
• Molecular Formula: C31H35N2O7P
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.22
• IUPAC Name: 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1)C(=O)C1(CO)CO1
• InChI: InChI=1S/C31H35N2O7P/c1-21(2)17-26(28(36)31(19-35)20-40-31)32-30(38)27(18-34)33-29(37)22-13-15-25(16-14-22)41(39,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,26-27,34-35H,17-20H2,1-2H3,(H,32,38)(H,33,37)
• InChIKey: XLMUGHPUBYHRRJ-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 145.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 76574022) is 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CC(C)CC(NC(=O)C(CO)NC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1)C(=O)C1(CO)CO1.

What is the InChIKey of 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is XLMUGHPUBYHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O7P/c1-21(2)17-26(28(36)31(19-35)20-40-31)32-30(38)27(18-34)33-29(37)22-13-15-25(16-14-22)41(39,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,26-27,34-35H,17-20H2,1-2H3,(H,32,38)(H,33,37).

What are the key properties of 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 1.28, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 76574022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).