2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C34H42N2O11 — CID 146315590

About 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 146315590) has the molecular formula C34H42N2O11 and a molecular weight of 654.71 g/mol. Its IUPAC name is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 146315590
• Molecular Formula: C34H42N2O11
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.28
• IUPAC Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCN(C)CC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
• InChI: InChI=1S/C34H42N2O11/c1-7-30(39)46-21-34(2,3)31(40)32(41)36-16-15-35(4)19-25(36)33(42)47-26(23-9-8-10-24(18-23)45-20-29(37)38)13-11-22-12-14-27(43-5)28(17-22)44-6/h7-10,12,14,17-18,25-26H,1,11,13,15-16,19-21H2,2-6H3,(H,37,38)/t25?,26-/m1/s1
• InChIKey: YLHDBDULZSNTKZ-FXDYGKIASA-N
• XLogP: 2.85
• TPSA: 158.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 146315590) is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCN(C)CC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1.

What is the InChIKey of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is YLHDBDULZSNTKZ-FXDYGKIASA-N. The full InChI is InChI=1S/C34H42N2O11/c1-7-30(39)46-21-34(2,3)31(40)32(41)36-16-15-35(4)19-25(36)33(42)47-26(23-9-8-10-24(18-23)45-20-29(37)38)13-11-22-12-14-27(43-5)28(17-22)44-6/h7-10,12,14,17-18,25-26H,1,11,13,15-16,19-21H2,2-6H3,(H,37,38)/t25?,26-/m1/s1.

What are the key properties of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 654.71 g/mol, XLogP of 2.85, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 146315590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).