[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C39H48N2O10 — CID 158989290

About [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 158989290) has the molecular formula C39H48N2O10 and a molecular weight of 704.82 g/mol. Its IUPAC name is [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 158989290
• Molecular Formula: C39H48N2O10
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.33
• IUPAC Name: [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CCOC(=O)CCC(=O)Nc1cccc([C@@H](CCc2ccc(C)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)C=C)c1
• InChI: InChI=1S/C39H48N2O10/c1-7-22-49-35(44)20-19-33(42)40-29-13-11-12-28(24-29)31(18-17-27-16-15-26(3)32(23-27)48-6)51-38(47)30-14-9-10-21-41(30)37(46)36(45)39(4,5)25-50-34(43)8-2/h7-8,11-13,15-16,23-24,30-31H,1-2,9-10,14,17-22,25H2,3-6H3,(H,40,42)/t30-,31+/m0/s1
• InChIKey: GNPSEAOKLBNYMP-IOWSJCHKSA-N
• XLogP: 5.37
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 158989290) is [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CCOC(=O)CCC(=O)Nc1cccc([C@@H](CCc2ccc(C)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)C=C)c1.

What is the InChIKey of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is GNPSEAOKLBNYMP-IOWSJCHKSA-N. The full InChI is InChI=1S/C39H48N2O10/c1-7-22-49-35(44)20-19-33(42)40-29-13-11-12-28(24-29)31(18-17-27-16-15-26(3)32(23-27)48-6)51-38(47)30-14-9-10-21-41(30)37(46)36(45)39(4,5)25-50-34(43)8-2/h7-8,11-13,15-16,23-24,30-31H,1-2,9-10,14,17-22,25H2,3-6H3,(H,40,42)/t30-,31+/m0/s1.

What are the key properties of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 704.82 g/mol, XLogP of 5.37, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 158989290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).