butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C33H48N5O8P — CID 87211926

About butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 87211926) has the molecular formula C33H48N5O8P and a molecular weight of 673.75 g/mol. Its IUPAC name is butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 87211926
• Molecular Formula: C33H48N5O8P
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.32
• IUPAC Name: butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(OCC)OCC)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H48N5O8P/c1-5-8-20-44-33(41)37-18-16-36(17-19-37)32(40)30(24-47(42,45-6-2)46-7-3)35-31(39)29-22-26(38-15-14-27(23-38)43-4)21-28(34-29)25-12-10-9-11-13-25/h9-13,21-22,27,30H,5-8,14-20,23-24H2,1-4H3,(H,35,39)
• InChIKey: CEAXVQAFYQEJLO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 139.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 87211926) is butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(OCC)OCC)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is CEAXVQAFYQEJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N5O8P/c1-5-8-20-44-33(41)37-18-16-36(17-19-37)32(40)30(24-47(42,45-6-2)46-7-3)35-31(39)29-22-26(38-15-14-27(23-38)43-4)21-28(34-29)25-12-10-9-11-13-25/h9-13,21-22,27,30H,5-8,14-20,23-24H2,1-4H3,(H,35,39).

What are the key properties of butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 673.75 g/mol, XLogP of 4.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87211926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).