3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid

C29H30N4O4 — CID 146250309

About 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid (PubChem CID 146250309) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
• PubChem CID: 146250309
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
• SMILES: CCCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C29H30N4O4/c1-2-3-9-25(31-24-16-14-21(15-17-24)27(36)30-19-18-26(34)35)20-10-12-23(13-11-20)29-33-32-28(37-29)22-7-5-4-6-8-22/h4-8,10-17,25,31H,2-3,9,18-19H2,1H3,(H,30,36)(H,34,35)
• InChIKey: UIUHHLANUNHURE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid (CID 146250309) is 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid is CCCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.

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

The InChIKey is UIUHHLANUNHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-2-3-9-25(31-24-16-14-21(15-17-24)27(36)30-19-18-26(34)35)20-10-12-23(13-11-20)29-33-32-28(37-29)22-7-5-4-6-8-22/h4-8,10-17,25,31H,2-3,9,18-19H2,1H3,(H,30,36)(H,34,35).

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

3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146250309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).