2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid

C55H52F2N6O8 — CID 91314515

About 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid

2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid (PubChem CID 91314515) has the molecular formula C55H52F2N6O8 and a molecular weight of 963.05 g/mol. Its IUPAC name is 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid
• PubChem CID: 91314515
• Molecular Formula: C55H52F2N6O8
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.38
• IUPAC Name: 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(CCN(C)CC(=O)O)cc3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2cc(F)cc(-c3noc(-c4ccc(-c5cccc(F)c5C)c(COC)c4)n3)c2)cc1C
• InChI: InChI=1S/C55H52F2N6O8/c1-33-22-44(16-19-45(33)47-17-14-38(25-41(47)31-67-5)54-58-52(60-70-54)37-12-10-35(11-13-37)20-21-62(3)29-50(64)65)69-51(66)30-63(4)28-36-23-40(27-43(56)24-36)53-59-55(71-61-53)39-15-18-48(42(26-39)32-68-6)46-8-7-9-49(57)34(46)2/h7-19,22-27H,20-21,28-32H2,1-6H3,(H,64,65)
• InChIKey: OVVCQUBPSDGLHU-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 166.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid?

The IUPAC name of 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid (CID 91314515) is 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid.

What is the SMILES notation for 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid?

The canonical SMILES for 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CCN(C)CC(=O)O)cc3)no2)ccc1-c1ccc(OC(=O)CN(C)Cc2cc(F)cc(-c3noc(-c4ccc(-c5cccc(F)c5C)c(COC)c4)n3)c2)cc1C.

What is the InChIKey of 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid?

The InChIKey is OVVCQUBPSDGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52F2N6O8/c1-33-22-44(16-19-45(33)47-17-14-38(25-41(47)31-67-5)54-58-52(60-70-54)37-12-10-35(11-13-37)20-21-62(3)29-50(64)65)69-51(66)30-63(4)28-36-23-40(27-43(56)24-36)53-59-55(71-61-53)39-15-18-48(42(26-39)32-68-6)46-8-7-9-49(57)34(46)2/h7-19,22-27H,20-21,28-32H2,1-6H3,(H,64,65).

What are the key properties of 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid?

2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid has a molecular weight of 963.05 g/mol, XLogP of 10.24, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[5-[4-[4-[2-[[3-fluoro-5-[5-[4-(3-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]phenyl]ethyl-methylamino]acetic acid is sourced from PubChem (CID 91314515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).