(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C28H30N4O5 — CID 166757425

About (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 166757425) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 166757425
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CN(C(=O)O)C[C@@H]34)cc2)on1
• InChI: InChI=1S/C28H30N4O5/c1-18(36-26-4-2-3-13-35-26)27-29-11-12-31(27)15-21-14-25(37-30-21)20-8-5-19(6-9-20)7-10-22-23-16-32(28(33)34)17-24(22)23/h5-6,8-9,11-12,14,18,22-24,26H,2-4,13,15-17H2,1H3,(H,33,34)/t18-,22?,23-,24+,26?/m0/s1
• InChIKey: FUSPVAFOBFDQNU-DDKILGNVSA-N
• XLogP: 4.40
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 166757425) is (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CN(C(=O)O)C[C@@H]34)cc2)on1.

What is the InChIKey of (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is FUSPVAFOBFDQNU-DDKILGNVSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-18(36-26-4-2-3-13-35-26)27-29-11-12-31(27)15-21-14-25(37-30-21)20-8-5-19(6-9-20)7-10-22-23-16-32(28(33)34)17-24(22)23/h5-6,8-9,11-12,14,18,22-24,26H,2-4,13,15-17H2,1H3,(H,33,34)/t18-,22?,23-,24+,26?/m0/s1.

What are the key properties of (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?

(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 166757425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).