2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid

C25H28N4O4 — CID 171488249

About 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid

2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid (PubChem CID 171488249) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
• PubChem CID: 171488249
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NCC(=O)O)CC3)cc2)on1
• InChI: InChI=1S/C25H28N4O4/c1-17(30)25-26-12-13-29(25)16-22-14-23(33-28-22)20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)27-15-24(31)32/h4-5,8-9,12-14,17,19,21,27,30H,6-7,10-11,15-16H2,1H3,(H,31,32)/t17-,19?,21?/m0/s1
• InChIKey: MNYBTEHJJOJXET-OCDPCBSRSA-N
• XLogP: 3.22
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
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 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid?

The IUPAC name of 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid (CID 171488249) is 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NCC(=O)O)CC3)cc2)on1.

What is the InChIKey of 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid?

The InChIKey is MNYBTEHJJOJXET-OCDPCBSRSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17(30)25-26-12-13-29(25)16-22-14-23(33-28-22)20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)27-15-24(31)32/h4-5,8-9,12-14,17,19,21,27,30H,6-7,10-11,15-16H2,1H3,(H,31,32)/t17-,19?,21?/m0/s1.

What are the key properties of 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid?

2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 171488249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).