4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid

C35H45N3O11 — CID 167287672

About 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 167287672) has the molecular formula C35H45N3O11 and a molecular weight of 683.76 g/mol. Its IUPAC name is 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid
• PubChem CID: 167287672
• Molecular Formula: C35H45N3O11
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.31
• IUPAC Name: 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid
• SMILES: C=CC(=O)OCC(C)(C)C(O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)n1
• InChI: InChI=1S/C35H45N3O11/c1-6-31(42)48-21-35(2,3)32(43)33(44)38-19-8-7-11-24(38)34(45)49-25(15-13-22-14-16-26(46-4)27(20-22)47-5)23-10-9-12-28(36-23)37-29(39)17-18-30(40)41/h6,9-10,12,14,16,20,24-25,32,43H,1,7-8,11,13,15,17-19,21H2,2-5H3,(H,40,41)(H,36,37,39)/t24-,25+,32?/m0/s1
• InChIKey: VCWXZKKWZMIPNJ-WKQDPDEYSA-N
• XLogP: 3.62
• TPSA: 190.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid (CID 167287672) is 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid is C=CC(=O)OCC(C)(C)C(O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)n1.

What is the InChIKey of 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid?

The InChIKey is VCWXZKKWZMIPNJ-WKQDPDEYSA-N. The full InChI is InChI=1S/C35H45N3O11/c1-6-31(42)48-21-35(2,3)32(43)33(44)38-19-8-7-11-24(38)34(45)49-25(15-13-22-14-16-26(46-4)27(20-22)47-5)23-10-9-12-28(36-23)37-29(39)17-18-30(40)41/h6,9-10,12,14,16,20,24-25,32,43H,1,7-8,11,13,15,17-19,21H2,2-5H3,(H,40,41)(H,36,37,39)/t24-,25+,32?/m0/s1.

What are the key properties of 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid?

4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 683.76 g/mol, XLogP of 3.62, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167287672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).