[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate

C29H36N4O3 — CID 10435606

About [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate

[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 10435606) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 10435606
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C29H36N4O3/c1-29(2,3)28(35)36-22-15-13-20(14-16-22)18-23(30-4)27(34)33-17-9-8-12-25(33)26-31-19-24(32-26)21-10-6-5-7-11-21/h5-7,10-11,13-16,19,23,25,30H,8-9,12,17-18H2,1-4H3,(H,31,32)/t23-,25-/m0/s1
• InChIKey: HIQKUFSQRNASBG-ZCYQVOJMSA-N
• XLogP: 4.91
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate (CID 10435606) is [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate is CN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is HIQKUFSQRNASBG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(2,3)28(35)36-22-15-13-20(14-16-22)18-23(30-4)27(34)33-17-9-8-12-25(33)26-31-19-24(32-26)21-10-6-5-7-11-21/h5-7,10-11,13-16,19,23,25,30H,8-9,12,17-18H2,1-4H3,(H,31,32)/t23-,25-/m0/s1.

What are the key properties of [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate?

[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 488.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10435606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).