3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

C25H26N4O4 — CID 156761414

About 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (PubChem CID 156761414) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
• PubChem CID: 156761414
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3C4CN(CCC(=O)O)CC34)cc2)on1
• InChI: InChI=1S/C25H26N4O4/c1-16(30)25-26-9-11-29(25)13-19-12-23(33-27-19)18-5-2-17(3-6-18)4-7-20-21-14-28(15-22(20)21)10-8-24(31)32/h2-3,5-6,9,11-12,16,20-22,30H,8,10,13-15H2,1H3,(H,31,32)/t16-,20?,21?,22?/m0/s1
• InChIKey: JHLBRSDACKDGBS-XQDFYDKTSA-N
• XLogP: 2.64
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?

The IUPAC name of 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (CID 156761414) is 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.

What is the SMILES notation for 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?

The canonical SMILES for 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3C4CN(CCC(=O)O)CC34)cc2)on1.

What is the InChIKey of 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?

The InChIKey is JHLBRSDACKDGBS-XQDFYDKTSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(30)25-26-9-11-29(25)13-19-12-23(33-27-19)18-5-2-17(3-6-18)4-7-20-21-14-28(15-22(20)21)10-8-24(31)32/h2-3,5-6,9,11-12,16,20-22,30H,8,10,13-15H2,1H3,(H,31,32)/t16-,20?,21?,22?/m0/s1.

What are the key properties of 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?

3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is sourced from PubChem (CID 156761414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).