4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

C27H31N5O3 — CID 166762286

About 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid (PubChem CID 166762286) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
• PubChem CID: 166762286
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
• SMILES: CCc1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3C4CN(CCCC(=O)O)CC34)cc2)on1
• InChI: InChI=1S/C27H31N5O3/c1-2-26-29-11-13-32(26)24(15-28)23-14-25(35-30-23)19-8-5-18(6-9-19)7-10-20-21-16-31(17-22(20)21)12-3-4-27(33)34/h5-6,8-9,11,13-14,20-22,24H,2-4,12,15-17,28H2,1H3,(H,33,34)/t20?,21?,22?,24-/m1/s1
• InChIKey: ZNKYWZRQESQRMA-XRCKSUEFSA-N
• XLogP: 3.04
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.04
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 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?

The IUPAC name of 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid (CID 166762286) is 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid.

What is the SMILES notation for 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?

The canonical SMILES for 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid is CCc1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3C4CN(CCCC(=O)O)CC34)cc2)on1.

What is the InChIKey of 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?

The InChIKey is ZNKYWZRQESQRMA-XRCKSUEFSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-26-29-11-13-32(26)24(15-28)23-14-25(35-30-23)19-8-5-18(6-9-19)7-10-20-21-16-31(17-22(20)21)12-3-4-27(33)34/h5-6,8-9,11,13-14,20-22,24H,2-4,12,15-17,28H2,1H3,(H,33,34)/t20?,21?,22?,24-/m1/s1.

What are the key properties of 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?

4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid has a molecular weight of 473.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[4-[3-[(1R)-2-amino-1-(2-ethylimidazol-1-yl)ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid is sourced from PubChem (CID 166762286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).