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

C81H71F6N9O11 — CID 91325493

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

2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid (PubChem CID 91325493) has the molecular formula C81H71F6N9O11 and a molecular weight of 1460.50 g/mol. Its IUPAC name is 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid
• PubChem CID: 91325493
• Molecular Formula: C81H71F6N9O11
• Molecular Weight: 1460.50 g/mol
• Exact Mass: 1459.52
• IUPAC Name: 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(C(F)(F)F)c3)no2)ccc1-c1ccc(OC(=O)CNCc2ccc(-c3noc(-c4ccc(-c5cc(OC(=O)CNCc6ccc(-c7noc(-c8ccc(-c9ccccc9C)c(C(F)(F)F)c8)n7)c(C)c6)ccc5C)c(COC)c4)n3)c(C)c2)cc1C
• InChI: InChI=1S/C81H71F6N9O11/c1-45-11-9-10-12-61(45)67-27-20-55(35-70(67)81(85,86)87)79-92-76(95-107-79)64-24-15-51(30-48(64)4)38-89-40-73(100)104-60-21-13-46(2)68(36-60)66-26-19-54(33-58(66)44-102-8)78-91-75(94-106-78)63-23-14-50(29-47(63)3)37-88-39-72(99)103-59-22-28-62(49(5)31-59)65-25-18-53(32-57(65)43-101-7)77-90-74(93-105-77)52-16-17-56(41-96(6)42-71(97)98)69(34-52)80(82,83)84/h9-36,88-89H,37-44H2,1-8H3,(H,97,98)
• InChIKey: WKWCGDOKBGRVIS-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 252.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.50
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid (CID 91325493) is 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(C(F)(F)F)c3)no2)ccc1-c1ccc(OC(=O)CNCc2ccc(-c3noc(-c4ccc(-c5cc(OC(=O)CNCc6ccc(-c7noc(-c8ccc(-c9ccccc9C)c(C(F)(F)F)c8)n7)c(C)c6)ccc5C)c(COC)c4)n3)c(C)c2)cc1C.

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

The InChIKey is WKWCGDOKBGRVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H71F6N9O11/c1-45-11-9-10-12-61(45)67-27-20-55(35-70(67)81(85,86)87)79-92-76(95-107-79)64-24-15-51(30-48(64)4)38-89-40-73(100)104-60-21-13-46(2)68(36-60)66-26-19-54(33-58(66)44-102-8)78-91-75(94-106-78)63-23-14-50(29-47(63)3)37-88-39-72(99)103-59-22-28-62(49(5)31-59)65-25-18-53(32-57(65)43-101-7)77-90-74(93-105-77)52-16-17-56(41-96(6)42-71(97)98)69(34-52)80(82,83)84/h9-36,88-89H,37-44H2,1-8H3,(H,97,98).

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

2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid has a molecular weight of 1460.50 g/mol, XLogP of 16.62, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[[4-[5-[3-(methoxymethyl)-4-[2-methyl-5-[2-[[3-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetyl]oxyphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methylamino]acetyl]oxy-2-methylphenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 91325493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).