3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid

C30H33N5O5 — CID 123255084

About 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid

3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid (PubChem CID 123255084) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid
• PubChem CID: 123255084
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid
• SMILES: CC(C)c1cnc(-c2cc(C(=O)O)cc(-c3nnc(C(C)(Cc4ccccc4)NC(=O)OC(C)(C)C)o3)c2)cn1
• InChI: InChI=1S/C30H33N5O5/c1-18(2)23-16-32-24(17-31-23)20-12-21(14-22(13-20)26(36)37)25-34-35-27(39-25)30(6,15-19-10-8-7-9-11-19)33-28(38)40-29(3,4)5/h7-14,16-18H,15H2,1-6H3,(H,33,38)(H,36,37)
• InChIKey: CLPKBHHFMMTTJX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 140.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid?

The IUPAC name of 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid (CID 123255084) is 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid.

What is the SMILES notation for 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid?

The canonical SMILES for 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid is CC(C)c1cnc(-c2cc(C(=O)O)cc(-c3nnc(C(C)(Cc4ccccc4)NC(=O)OC(C)(C)C)o3)c2)cn1.

What is the InChIKey of 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid?

The InChIKey is CLPKBHHFMMTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-18(2)23-16-32-24(17-31-23)20-12-21(14-22(13-20)26(36)37)25-34-35-27(39-25)30(6,15-19-10-8-7-9-11-19)33-28(38)40-29(3,4)5/h7-14,16-18H,15H2,1-6H3,(H,33,38)(H,36,37).

What are the key properties of 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid?

3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid has a molecular weight of 543.62 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid is sourced from PubChem (CID 123255084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).