2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C35H33F3N4O7 — CID 123848247

About 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 123848247) has the molecular formula C35H33F3N4O7 and a molecular weight of 678.66 g/mol. Its IUPAC name is 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 123848247
• Molecular Formula: C35H33F3N4O7
• Molecular Weight: 678.66 g/mol
• Exact Mass: 678.23
• IUPAC Name: 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COC(C)=CC=C(C)c1noc(-c2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)n1
• InChI: InChI=1S/C35H33F3N4O7/c1-21(5-6-22(2)47-3)32-40-33(49-41-32)24-9-7-23(8-10-24)19-42(20-31(44)45)34(46)25-11-14-27(15-12-25)39-30(43)17-26-13-16-28(48-4)18-29(26)35(36,37)38/h5-16,18H,17,19-20H2,1-4H3,(H,39,43)(H,44,45)
• InChIKey: LEKXUISCXUBBJF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 123848247) is 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COC(C)=CC=C(C)c1noc(-c2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)n1.

What is the InChIKey of 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is LEKXUISCXUBBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O7/c1-21(5-6-22(2)47-3)32-40-33(49-41-32)24-9-7-23(8-10-24)19-42(20-31(44)45)34(46)25-11-14-27(15-12-25)39-30(43)17-26-13-16-28(48-4)18-29(26)35(36,37)38/h5-16,18H,17,19-20H2,1-4H3,(H,39,43)(H,44,45).

What are the key properties of 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 678.66 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 123848247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).