5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid

C35H41NO11 — CID 157262467

About 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid

5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid (PubChem CID 157262467) has the molecular formula C35H41NO11 and a molecular weight of 651.71 g/mol. Its IUPAC name is 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid
• PubChem CID: 157262467
• Molecular Formula: C35H41NO11
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.27
• IUPAC Name: 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(O)c(O)c1)c1cccc(CC(=O)CCC(=O)O)c1
• InChI: InChI=1S/C35H41NO11/c1-4-31(42)46-21-35(2,3)32(43)33(44)36-17-6-5-10-26(36)34(45)47-29(15-12-22-11-14-27(38)28(39)20-22)24-9-7-8-23(18-24)19-25(37)13-16-30(40)41/h4,7-9,11,14,18,20,26,29,38-39H,1,5-6,10,12-13,15-17,19,21H2,2-3H3,(H,40,41)/t26-,29+/m0/s1
• InChIKey: AXPRXAPWWNPIPM-LITSAYRRSA-N
• XLogP: 4.00
• TPSA: 184.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid?

The IUPAC name of 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid (CID 157262467) is 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid.

What is the SMILES notation for 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid?

The canonical SMILES for 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(O)c(O)c1)c1cccc(CC(=O)CCC(=O)O)c1.

What is the InChIKey of 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid?

The InChIKey is AXPRXAPWWNPIPM-LITSAYRRSA-N. The full InChI is InChI=1S/C35H41NO11/c1-4-31(42)46-21-35(2,3)32(43)33(44)36-17-6-5-10-26(36)34(45)47-29(15-12-22-11-14-27(38)28(39)20-22)24-9-7-8-23(18-24)19-25(37)13-16-30(40)41/h4,7-9,11,14,18,20,26,29,38-39H,1,5-6,10,12-13,15-17,19,21H2,2-3H3,(H,40,41)/t26-,29+/m0/s1.

What are the key properties of 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid?

5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid has a molecular weight of 651.71 g/mol, XLogP of 4.00, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid is sourced from PubChem (CID 157262467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).