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

C81H74ClF2N9O12 — CID 91156510

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

2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 91156510) has the molecular formula C81H74ClF2N9O12 and a molecular weight of 1438.98 g/mol. Its IUPAC name is 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 91156510
• Molecular Formula: C81H74ClF2N9O12
• Molecular Weight: 1438.98 g/mol
• Exact Mass: 1437.51
• IUPAC Name: 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)Oc4ccc(-c5ccc(-c6nc(-c7ccc(CN(C)CC(=O)O)cc7)no6)cc5COC)c(Cl)c4F)c(C)c3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2ccc(-c3noc(-c4ccc(-c5cc(F)ccc5C)c(COC)c4)n3)cc2)cc1C
• InChI: InChI=1S/C81H74ClF2N9O12/c1-47-10-24-62(83)37-69(47)67-28-23-57(36-61(67)46-100-9)80-86-77(89-104-80)53-17-13-51(14-18-53)39-92(5)42-72(96)101-63-25-29-64(49(3)33-63)65-26-21-55(34-59(65)44-98-7)81-87-78(90-105-81)54-19-20-58(48(2)32-54)40-93(6)43-73(97)102-70-31-30-68(74(82)75(70)84)66-27-22-56(35-60(66)45-99-8)79-85-76(88-103-79)52-15-11-50(12-16-52)38-91(4)41-71(94)95/h10-37H,38-46H2,1-9H3,(H,94,95)
• InChIKey: LXOAYRHGCWTJJX-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 244.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.98
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 91156510) is 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)Oc4ccc(-c5ccc(-c6nc(-c7ccc(CN(C)CC(=O)O)cc7)no6)cc5COC)c(Cl)c4F)c(C)c3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2ccc(-c3noc(-c4ccc(-c5cc(F)ccc5C)c(COC)c4)n3)cc2)cc1C.

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

The InChIKey is LXOAYRHGCWTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H74ClF2N9O12/c1-47-10-24-62(83)37-69(47)67-28-23-57(36-61(67)46-100-9)80-86-77(89-104-80)53-17-13-51(14-18-53)39-92(5)42-72(96)101-63-25-29-64(49(3)33-63)65-26-21-55(34-59(65)44-98-7)81-87-78(90-105-81)54-19-20-58(48(2)32-54)40-93(6)43-73(97)102-70-31-30-68(74(82)75(70)84)66-27-22-56(35-60(66)45-99-8)79-85-76(88-103-79)52-15-11-50(12-16-52)38-91(4)41-71(94)95/h10-37H,38-46H2,1-9H3,(H,94,95).

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

2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 1438.98 g/mol, XLogP of 15.73, 29 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[4-[2-chloro-3-fluoro-4-[2-[[4-[5-[4-[4-[2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methyl-methylamino]acetyl]oxyphenyl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 91156510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).