ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate

C31H34N4O5 — CID 172744524

About ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate

ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate (PubChem CID 172744524) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate
• PubChem CID: 172744524
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1ccc(NC(CC)Cc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-4-25(33-26-14-10-22(11-15-26)29(37)32-19-18-28(36)39-5-2)20-21-6-8-23(9-7-21)30-34-35-31(40-30)24-12-16-27(38-3)17-13-24/h6-17,25,33H,4-5,18-20H2,1-3H3,(H,32,37)
• InChIKey: JNSQEJZZJNBEJW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate?

The IUPAC name of ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate (CID 172744524) is ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(NC(CC)Cc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2)cc1.

What is the InChIKey of ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate?

The InChIKey is JNSQEJZZJNBEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-4-25(33-26-14-10-22(11-15-26)29(37)32-19-18-28(36)39-5-2)20-21-6-8-23(9-7-21)30-34-35-31(40-30)24-12-16-27(38-3)17-13-24/h6-17,25,33H,4-5,18-20H2,1-3H3,(H,32,37).

What are the key properties of ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate?

ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate has a molecular weight of 542.64 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 172744524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).