4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C30H46N2O3 — CID 71202176

About 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202176) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 71202176
• Molecular Formula: C30H46N2O3
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.35
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)CC1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)O)cc2)C1=O
• InChI: InChI=1S/C30H46N2O3/c1-20(2)19-24-26(33)32(30(31-24)17-13-23(14-18-30)29(6,7)8)25(15-16-28(3,4)5)21-9-11-22(12-10-21)27(34)35/h9-12,20,23,25H,13-19H2,1-8H3,(H,34,35)/t23?,25-,30?/m1/s1
• InChIKey: KWFCSKOHEJZBGO-LZAYPWJUSA-N
• XLogP: 7.51
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202176) is 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)CC1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)O)cc2)C1=O.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is KWFCSKOHEJZBGO-LZAYPWJUSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-20(2)19-24-26(33)32(30(31-24)17-13-23(14-18-30)29(6,7)8)25(15-16-28(3,4)5)21-9-11-22(12-10-21)27(34)35/h9-12,20,23,25H,13-19H2,1-8H3,(H,34,35)/t23?,25-,30?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 482.71 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(2-methylpropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).