N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane

C29H42N3O7P — CID 157488269

About N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane

N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane (PubChem CID 157488269) has the molecular formula C29H42N3O7P and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane.

Molecular Properties

• Compound Name: N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane
• PubChem CID: 157488269
• Molecular Formula: C29H42N3O7P
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane
• SMILES: C.CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](C)COC)cc(O[C@@H](C)Cc3ccccc3)c2)n1)OCC
• InChI: InChI=1S/C28H38N3O7P.CH4/c1-6-35-39(33,36-7-2)20-31-14-13-27(30-31)29-28(32)24-16-25(18-26(17-24)38-22(4)19-34-5)37-21(3)15-23-11-9-8-10-12-23;/h8-14,16-18,21-22H,6-7,15,19-20H2,1-5H3,(H,29,30,32);1H4/t21-,22-;/m0./s1
• InChIKey: BWYVMXDSEKULLL-VROPFNGYSA-N
• XLogP: 6.42
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane?

The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane (CID 157488269) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane.

What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane?

The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane is C.CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](C)COC)cc(O[C@@H](C)Cc3ccccc3)c2)n1)OCC.

What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane?

The InChIKey is BWYVMXDSEKULLL-VROPFNGYSA-N. The full InChI is InChI=1S/C28H38N3O7P.CH4/c1-6-35-39(33,36-7-2)20-31-14-13-27(30-31)29-28(32)24-16-25(18-26(17-24)38-22(4)19-34-5)37-21(3)15-23-11-9-8-10-12-23;/h8-14,16-18,21-22H,6-7,15,19-20H2,1-5H3,(H,29,30,32);1H4/t21-,22-;/m0./s1.

What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane?

N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane has a molecular weight of 575.64 g/mol, XLogP of 6.42, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane is sourced from PubChem (CID 157488269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).