2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C53H44F6N6O7 — CID 91156070

About 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 91156070) has the molecular formula C53H44F6N6O7 and a molecular weight of 990.96 g/mol. Its IUPAC name is 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 91156070
• Molecular Formula: C53H44F6N6O7
• Molecular Weight: 990.96 g/mol
• Exact Mass: 990.32
• IUPAC Name: 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2cccc(-c3noc(-c4ccc(-c5ccccc5C(F)(F)F)c(C)c4)n3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C53H44F6N6O7/c1-31-22-36(16-19-40(31)42-10-5-6-11-44(42)52(54,55)56)50-61-49(63-71-50)35-9-7-8-33(23-35)27-65(3)29-47(68)70-39-18-21-43(45(25-39)53(57,58)59)41-20-17-37(24-38(41)30-69-4)51-60-48(62-72-51)34-14-12-32(13-15-34)26-64(2)28-46(66)67/h5-25H,26-30H2,1-4H3,(H,66,67)
• InChIKey: GMFBLERTNFCZJY-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 157.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.96
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 91156070) is 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2cccc(-c3noc(-c4ccc(-c5ccccc5C(F)(F)F)c(C)c4)n3)c2)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The InChIKey is GMFBLERTNFCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44F6N6O7/c1-31-22-36(16-19-40(31)42-10-5-6-11-44(42)52(54,55)56)50-61-49(63-71-50)35-9-7-8-33(23-35)27-65(3)29-47(68)70-39-18-21-43(45(25-39)53(57,58)59)41-20-17-37(24-38(41)30-69-4)51-60-48(62-72-51)34-14-12-32(13-15-34)26-64(2)28-46(66)67/h5-25H,26-30H2,1-4H3,(H,66,67).

What are the key properties of 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 990.96 g/mol, XLogP of 11.50, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 91156070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).