ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate

C32H39N4O7P — CID 87200698

About ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 87200698) has the molecular formula C32H39N4O7P and a molecular weight of 622.66 g/mol. Its IUPAC name is ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 87200698
• Molecular Formula: C32H39N4O7P
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.26
• IUPAC Name: ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H39N4O7P/c1-4-41-32(39)36-19-17-35(18-20-36)31(38)29(23-44(40,42-5-2)43-6-3)34-30(37)28-22-26(24-13-9-7-10-14-24)21-27(33-28)25-15-11-8-12-16-25/h7-16,21-22,29H,4-6,17-20,23H2,1-3H3,(H,34,37)/t29-/m0/s1
• InChIKey: GCQUHZISIUWAAY-LJAQVGFWSA-N
• XLogP: 5.08
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate (CID 87200698) is ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is GCQUHZISIUWAAY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39N4O7P/c1-4-41-32(39)36-19-17-35(18-20-36)31(38)29(23-44(40,42-5-2)43-6-3)34-30(37)28-22-26(24-13-9-7-10-14-24)21-27(33-28)25-15-11-8-12-16-25/h7-16,21-22,29H,4-6,17-20,23H2,1-3H3,(H,34,37)/t29-/m0/s1.

What are the key properties of ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?

ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 622.66 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87200698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).