2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C72H88F2N2O22 — CID 159772199

About 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 159772199) has the molecular formula C72H88F2N2O22 and a molecular weight of 1371.48 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 159772199
• Molecular Formula: C72H88F2N2O22
• Molecular Weight: 1371.48 g/mol
• Exact Mass: 1370.58
• IUPAC Name: 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1F)c1cccc(OCC(=O)O)c1.C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1F)c1cccc(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C38H48FNO11.C34H40FNO11/c1-9-30(41)49-23-38(5,6)34(43)35(44)40-20-11-10-15-27(40)36(45)50-28(18-16-24-17-19-29(46-7)33(47-8)32(24)39)25-13-12-14-26(21-25)48-22-31(42)51-37(2,3)4;1-6-28(39)46-20-34(2,3)31(40)32(41)36-17-8-7-12-24(36)33(42)47-25(22-10-9-11-23(18-22)45-19-27(37)38)15-13-21-14-16-26(43-4)30(44-5)29(21)35/h9,12-14,17,19,21,27-28H,1,10-11,15-16,18,20,22-23H2,2-8H3;6,9-11,14,16,18,24-25H,1,7-8,12-13,15,17,19-20H2,2-5H3,(H,37,38)/t27-,28+;24-,25+/m00/s1
• InChIKey: NGGIQSHFWYVGBY-JYXNCZHOSA-N
• XLogP: 9.72
• TPSA: 298.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.48
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 159772199) is 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1F)c1cccc(OCC(=O)O)c1.C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1F)c1cccc(OCC(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is NGGIQSHFWYVGBY-JYXNCZHOSA-N. The full InChI is InChI=1S/C38H48FNO11.C34H40FNO11/c1-9-30(41)49-23-38(5,6)34(43)35(44)40-20-11-10-15-27(40)36(45)50-28(18-16-24-17-19-29(46-7)33(47-8)32(24)39)25-13-12-14-26(21-25)48-22-31(42)51-37(2,3)4;1-6-28(39)46-20-34(2,3)31(40)32(41)36-17-8-7-12-24(36)33(42)47-25(22-10-9-11-23(18-22)45-19-27(37)38)15-13-21-14-16-26(43-4)30(44-5)29(21)35/h9,12-14,17,19,21,27-28H,1,10-11,15-16,18,20,22-23H2,2-8H3;6,9-11,14,16,18,24-25H,1,7-8,12-13,15,17,19-20H2,2-5H3,(H,37,38)/t27-,28+;24-,25+/m00/s1.

What are the key properties of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 1371.48 g/mol, XLogP of 9.72, 32 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 159772199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).