butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate

C37H49N6O8P — CID 87472084

About butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 87472084) has the molecular formula C37H49N6O8P and a molecular weight of 736.81 g/mol. Its IUPAC name is butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 87472084
• Molecular Formula: C37H49N6O8P
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.33
• IUPAC Name: butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)c2ccccc2P(=O)(OCC)OCC)CC1
• InChI: InChI=1S/C37H49N6O8P/c1-5-8-24-49-37(46)42-22-20-41(21-23-42)36(45)33(29-16-12-13-17-31(29)52(47,50-6-2)51-7-3)40-35(44)30-25-32(43-19-18-28(26-43)48-4)39-34(38-30)27-14-10-9-11-15-27/h9-17,25,28,33H,5-8,18-24,26H2,1-4H3,(H,40,44)/t28-,33?/m0/s1
• InChIKey: ZSIYRQSHOXKIFM-YCIOTGQKSA-N
• XLogP: 4.81
• TPSA: 152.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 87472084) is butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)c2ccccc2P(=O)(OCC)OCC)CC1.

What is the InChIKey of butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is ZSIYRQSHOXKIFM-YCIOTGQKSA-N. The full InChI is InChI=1S/C37H49N6O8P/c1-5-8-24-49-37(46)42-22-20-41(21-23-42)36(45)33(29-16-12-13-17-31(29)52(47,50-6-2)51-7-3)40-35(44)30-25-32(43-19-18-28(26-43)48-4)39-34(38-30)27-14-10-9-11-15-27/h9-17,25,28,33H,5-8,18-24,26H2,1-4H3,(H,40,44)/t28-,33?/m0/s1.

What are the key properties of butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 736.81 g/mol, XLogP of 4.81, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87472084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).