butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate

C28H35N6O5P — CID 141235640

About butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate (PubChem CID 141235640) has the molecular formula C28H35N6O5P and a molecular weight of 566.60 g/mol. Its IUPAC name is butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
• PubChem CID: 141235640
• Molecular Formula: C28H35N6O5P
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.24
• IUPAC Name: butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CC#P=O)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H35N6O5P/c1-2-3-18-39-28(37)34-16-14-33(15-17-34)27(36)22(11-19-40-38)30-26(35)23-20-24(32-12-7-8-13-32)31-25(29-23)21-9-5-4-6-10-21/h4-6,9-10,20,22H,2-3,7-8,11-18H2,1H3,(H,30,35)/t22-/m0/s1
• InChIKey: ODBBTSODNADRSS-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate (CID 141235640) is butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CC#P=O)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate?

The InChIKey is ODBBTSODNADRSS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N6O5P/c1-2-3-18-39-28(37)34-16-14-33(15-17-34)27(36)22(11-19-40-38)30-26(35)23-20-24(32-12-7-8-13-32)31-25(29-23)21-9-5-4-6-10-21/h4-6,9-10,20,22H,2-3,7-8,11-18H2,1H3,(H,30,35)/t22-/m0/s1.

What are the key properties of butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 566.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141235640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).