[(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C37H53N3O9 — CID 159012784

About [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 159012784) has the molecular formula C37H53N3O9 and a molecular weight of 683.84 g/mol. Its IUPAC name is [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 159012784
• Molecular Formula: C37H53N3O9
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.38
• IUPAC Name: [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCN1CCCCC1)c1cccc(NC(=O)CCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H53N3O9/c1-7-31(42)47-25-37(5,6)33(44)34(45)40-22-12-9-16-28(40)35(46)48-29(19-23-39-20-10-8-11-21-39)26-14-13-15-27(24-26)38-30(41)17-18-32(43)49-36(2,3)4/h7,13-15,24,28-29H,1,8-12,16-23,25H2,2-6H3,(H,38,41)/t28-,29+/m0/s1
• InChIKey: UUBSHXATZGKUSI-URLMMPGGSA-N
• XLogP: 4.91
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	4.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 159012784) is [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCN1CCCCC1)c1cccc(NC(=O)CCC(=O)OC(C)(C)C)c1.

What is the InChIKey of [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is UUBSHXATZGKUSI-URLMMPGGSA-N. The full InChI is InChI=1S/C37H53N3O9/c1-7-31(42)47-25-37(5,6)33(44)34(45)40-22-12-9-16-28(40)35(46)48-29(19-23-39-20-10-8-11-21-39)26-14-13-15-27(24-26)38-30(41)17-18-32(43)49-36(2,3)4/h7,13-15,24,28-29H,1,8-12,16-23,25H2,2-6H3,(H,38,41)/t28-,29+/m0/s1.

What are the key properties of [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 683.84 g/mol, XLogP of 4.91, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 159012784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).