2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C35H30N4O4 — CID 78129548

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 78129548) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 78129548
• Molecular Formula: C35H30N4O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3noc(-c4ccc(-c5cccc(C#N)c5)cc4)n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C35H30N4O4/c1-35(2,3)29-17-15-26(16-18-29)32(40)37-30(34(41)42)20-22-7-9-25(10-8-22)31-38-33(43-39-31)27-13-11-24(12-14-27)28-6-4-5-23(19-28)21-36/h4-19,30H,20H2,1-3H3,(H,37,40)(H,41,42)
• InChIKey: BKCLHGUKFUZIOI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 78129548) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3noc(-c4ccc(-c5cccc(C#N)c5)cc4)n3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is BKCLHGUKFUZIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-35(2,3)29-17-15-26(16-18-29)32(40)37-30(34(41)42)20-22-7-9-25(10-8-22)31-38-33(43-39-31)27-13-11-24(12-14-27)28-6-4-5-23(19-28)21-36/h4-19,30H,20H2,1-3H3,(H,37,40)(H,41,42).

What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 570.65 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 78129548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).