(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide

C25H33BrN4O3 — CID 44567723

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide (PubChem CID 44567723) has the molecular formula C25H33BrN4O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide
• PubChem CID: 44567723
• Molecular Formula: C25H33BrN4O3
• Molecular Weight: 517.47 g/mol
• Exact Mass: 516.17
• IUPAC Name: (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide
• SMILES: CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1
• InChI: InChI=1S/C25H33BrN4O3/c1-5-29(6-2)25(31)19(4)24-14-13-23(33-24)16-18(3)30-17-21(27-28-30)8-7-15-32-22-11-9-20(26)10-12-22/h9-12,17-19,23-24H,5-6,13-16H2,1-4H3/t18-,19-,23+,24-/m1/s1
• InChIKey: OTEAOZIDUIGBHY-PBIIQAGSSA-N
• XLogP: 4.47
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide?

The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide (CID 44567723) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide.

What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide?

The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(Br)cc3)nn2)O1.

What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide?

The InChIKey is OTEAOZIDUIGBHY-PBIIQAGSSA-N. The full InChI is InChI=1S/C25H33BrN4O3/c1-5-29(6-2)25(31)19(4)24-14-13-23(33-24)16-18(3)30-17-21(27-28-30)8-7-15-32-22-11-9-20(26)10-12-22/h9-12,17-19,23-24H,5-6,13-16H2,1-4H3/t18-,19-,23+,24-/m1/s1.

What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide?

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide has a molecular weight of 517.47 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 44567723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).