3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

C30H32N4O6 — CID 10165906

About 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10165906) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• PubChem CID: 10165906
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(-c3cnccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
• InChI: InChI=1S/C30H32N4O6/c1-19(2)39-30(37)33-17-24-16-25(10-8-21(24)9-11-28(35)36)38-15-12-26-20(3)40-29(34-26)23-6-4-22(5-7-23)27-18-31-13-14-32-27/h4-8,10,13-14,16,18-19H,9,11-12,15,17H2,1-3H3,(H,33,37)(H,35,36)
• InChIKey: PJOGDFONGBJVTN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 136.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 10165906) is 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2ccc(-c3cnccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.

What is the InChIKey of 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The InChIKey is PJOGDFONGBJVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-19(2)39-30(37)33-17-24-16-25(10-8-21(24)9-11-28(35)36)38-15-12-26-20(3)40-29(34-26)23-6-4-22(5-7-23)27-18-31-13-14-32-27/h4-8,10,13-14,16,18-19H,9,11-12,15,17H2,1-3H3,(H,33,37)(H,35,36).

What are the key properties of 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 544.61 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-methyl-2-(4-pyrazin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10165906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).