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

C39H42N6O6 — CID 123975225

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

3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid (PubChem CID 123975225) has the molecular formula C39H42N6O6 and a molecular weight of 690.80 g/mol. Its IUPAC name is 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid
• PubChem CID: 123975225
• Molecular Formula: C39H42N6O6
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.32
• IUPAC Name: 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid
• SMILES: CCCCOc1cccc(-c2noc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1
• InChI: InChI=1S/C39H42N6O6/c1-5-6-20-50-31-9-7-8-28(22-31)35-44-38(51-45-35)29-23-41-34(42-24-29)26-12-10-25(11-13-26)21-32(37(49)40-19-18-33(46)47)43-36(48)27-14-16-30(17-15-27)39(2,3)4/h7-17,22-24,32H,5-6,18-21H2,1-4H3,(H,40,49)(H,43,48)(H,46,47)
• InChIKey: XBXLLQQDMJPQHO-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid (CID 123975225) is 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid is CCCCOc1cccc(-c2noc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1.

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

The InChIKey is XBXLLQQDMJPQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O6/c1-5-6-20-50-31-9-7-8-28(22-31)35-44-38(51-45-35)29-23-41-34(42-24-29)26-12-10-25(11-13-26)21-32(37(49)40-19-18-33(46)47)43-36(48)27-14-16-30(17-15-27)39(2,3)4/h7-17,22-24,32H,5-6,18-21H2,1-4H3,(H,40,49)(H,43,48)(H,46,47).

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

3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 690.80 g/mol, XLogP of 6.27, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123975225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).