butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate

C27H34N5O6P — CID 141235632

About butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (PubChem CID 141235632) has the molecular formula C27H34N5O6P and a molecular weight of 555.57 g/mol. Its IUPAC name is butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
• PubChem CID: 141235632
• Molecular Formula: C27H34N5O6P
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.22
• IUPAC Name: butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](C#P=O)NC(=O)c2cc(CCC(C)O)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H34N5O6P/c1-3-4-16-38-27(36)32-14-12-31(13-15-32)26(35)23(18-39-37)30-25(34)22-17-21(11-10-19(2)33)28-24(29-22)20-8-6-5-7-9-20/h5-9,17,19,23,33H,3-4,10-16H2,1-2H3,(H,30,34)/t19?,23-/m0/s1
• InChIKey: RJXNXSGMYDIVLP-BVHINDKJSA-N
• XLogP: 2.89
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (CID 141235632) is butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](C#P=O)NC(=O)c2cc(CCC(C)O)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The InChIKey is RJXNXSGMYDIVLP-BVHINDKJSA-N. The full InChI is InChI=1S/C27H34N5O6P/c1-3-4-16-38-27(36)32-14-12-31(13-15-32)26(35)23(18-39-37)30-25(34)22-17-21(11-10-19(2)33)28-24(29-22)20-8-6-5-7-9-20/h5-9,17,19,23,33H,3-4,10-16H2,1-2H3,(H,30,34)/t19?,23-/m0/s1.

What are the key properties of butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate has a molecular weight of 555.57 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141235632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).