3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

C32H42FN3O4 — CID 70900311

About 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (PubChem CID 70900311) has the molecular formula C32H42FN3O4 and a molecular weight of 551.70 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
• PubChem CID: 70900311
• Molecular Formula: C32H42FN3O4
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.32
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
• SMILES: CCCC(C1=CC=C(C(=O)NCCC(=O)O)CC1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H42FN3O4/c1-5-6-26(21-7-9-23(10-8-21)29(39)34-20-17-27(37)38)36-30(40)28(22-11-13-25(33)14-12-22)35-32(36)18-15-24(16-19-32)31(2,3)4/h7,9,11-14,24,26H,5-6,8,10,15-20H2,1-4H3,(H,34,39)(H,37,38)
• InChIKey: FEAYAQOAQLZFNY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (CID 70900311) is 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is CCCC(C1=CC=C(C(=O)NCCC(=O)O)CC1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The InChIKey is FEAYAQOAQLZFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O4/c1-5-6-26(21-7-9-23(10-8-21)29(39)34-20-17-27(37)38)36-30(40)28(22-11-13-25(33)14-12-22)35-32(36)18-15-24(16-19-32)31(2,3)4/h7,9,11-14,24,26H,5-6,8,10,15-20H2,1-4H3,(H,34,39)(H,37,38).

What are the key properties of 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 551.70 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70900311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).