(2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid

C38H50N2O10 — CID 167288172

About (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid

(2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid (PubChem CID 167288172) has the molecular formula C38H50N2O10 and a molecular weight of 694.82 g/mol. Its IUPAC name is (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid
• PubChem CID: 167288172
• Molecular Formula: C38H50N2O10
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.35
• IUPAC Name: (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid
• SMILES: C=CCOCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C[C@@](C)(O)C(=O)O)c1
• InChI: InChI=1S/C38H50N2O10/c1-7-19-50-24-37(2,3)34(43)35(44)40-18-9-8-13-29(40)30(41)22-27(16-14-25-15-17-31(48-5)32(20-25)49-6)26-11-10-12-28(21-26)39-33(42)23-38(4,47)36(45)46/h7,10-12,15,17,20-21,27,29,47H,1,8-9,13-14,16,18-19,22-24H2,2-6H3,(H,39,42)(H,45,46)/t27-,29-,38+/m0/s1
• InChIKey: LQHIMLAEODGAJD-IMIWMFIYSA-N
• XLogP: 4.72
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid (CID 167288172) is (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid is C=CCOCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C[C@@](C)(O)C(=O)O)c1.

What is the InChIKey of (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid?

The InChIKey is LQHIMLAEODGAJD-IMIWMFIYSA-N. The full InChI is InChI=1S/C38H50N2O10/c1-7-19-50-24-37(2,3)34(43)35(44)40-18-9-8-13-29(40)30(41)22-27(16-14-25-15-17-31(48-5)32(20-25)49-6)26-11-10-12-28(21-26)39-33(42)23-38(4,47)36(45)46/h7,10-12,15,17,20-21,27,29,47H,1,8-9,13-14,16,18-19,22-24H2,2-6H3,(H,39,42)(H,45,46)/t27-,29-,38+/m0/s1.

What are the key properties of (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid?

(2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid has a molecular weight of 694.82 g/mol, XLogP of 4.72, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoxybutanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-2-hydroxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167288172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).