5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid

C39H37N3O5 — CID 160940214

About 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 160940214) has the molecular formula C39H37N3O5 and a molecular weight of 627.74 g/mol. Its IUPAC name is 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
• PubChem CID: 160940214
• Molecular Formula: C39H37N3O5
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.27
• IUPAC Name: 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
• SMILES: CC(C)(C)c1ccc(-c2nnc([C@H](Cc3ccc(-c4cc5ccccc5o4)cc3)Nc3ccc(C(=O)CCCC(=O)O)cc3)o2)cc1
• InChI: InChI=1S/C39H37N3O5/c1-39(2,3)30-19-15-28(16-20-30)37-41-42-38(47-37)32(40-31-21-17-26(18-22-31)33(43)8-6-10-36(44)45)23-25-11-13-27(14-12-25)35-24-29-7-4-5-9-34(29)46-35/h4-5,7,9,11-22,24,32,40H,6,8,10,23H2,1-3H3,(H,44,45)/t32-/m0/s1
• InChIKey: SUKJWNWHNLKEGR-YTTGMZPUSA-N
• XLogP: 9.28
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid (CID 160940214) is 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid is CC(C)(C)c1ccc(-c2nnc([C@H](Cc3ccc(-c4cc5ccccc5o4)cc3)Nc3ccc(C(=O)CCCC(=O)O)cc3)o2)cc1.

What is the InChIKey of 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid?

The InChIKey is SUKJWNWHNLKEGR-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H37N3O5/c1-39(2,3)30-19-15-28(16-20-30)37-41-42-38(47-37)32(40-31-21-17-26(18-22-31)33(43)8-6-10-36(44)45)23-25-11-13-27(14-12-25)35-24-29-7-4-5-9-34(29)46-35/h4-5,7,9,11-22,24,32,40H,6,8,10,23H2,1-3H3,(H,44,45)/t32-/m0/s1.

What are the key properties of 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid?

5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 627.74 g/mol, XLogP of 9.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 160940214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).