propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C41H60N2O4 — CID 71202673

About propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 71202673) has the molecular formula C41H60N2O4 and a molecular weight of 644.94 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 71202673
• Molecular Formula: C41H60N2O4
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.46
• IUPAC Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• SMILES: CC(C)CCCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)OC(C)C)cc3)C2=O)c1
• InChI: InChI=1S/C41H60N2O4/c1-28(2)13-12-26-46-34-15-11-14-32(27-34)36-37(44)43(41(42-36)24-20-33(21-25-41)40(8,9)10)35(22-23-39(5,6)7)30-16-18-31(19-17-30)38(45)47-29(3)4/h11,14-19,27-29,33,35H,12-13,20-26H2,1-10H3/t33?,35-,41?/m1/s1
• InChIKey: PIPFPFHBVGOKJS-PLEJDYOOSA-N
• XLogP: 10.20
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 71202673) is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The canonical SMILES for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)CCCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)OC(C)C)cc3)C2=O)c1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is PIPFPFHBVGOKJS-PLEJDYOOSA-N. The full InChI is InChI=1S/C41H60N2O4/c1-28(2)13-12-26-46-34-15-11-14-32(27-34)36-37(44)43(41(42-36)24-20-33(21-25-41)40(8,9)10)35(22-23-39(5,6)7)30-16-18-31(19-17-30)38(45)47-29(3)4/h11,14-19,27-29,33,35H,12-13,20-26H2,1-10H3/t33?,35-,41?/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 644.94 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 71202673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).