sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate

C32H39FN3NaO4 — CID 58353847

About sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate

sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate (PubChem CID 58353847) has the molecular formula C32H39FN3NaO4 and a molecular weight of 571.67 g/mol. Its IUPAC name is sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate
• PubChem CID: 58353847
• Molecular Formula: C32H39FN3NaO4
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.28
• IUPAC Name: sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate
• SMILES: CC(C)[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.[Na+]
• InChI: InChI=1S/C32H40FN3O4.Na/c1-20(2)28(22-6-8-23(9-7-22)29(39)34-19-16-26(37)38)36-30(40)27(21-10-12-25(33)13-11-21)35-32(36)17-14-24(15-18-32)31(3,4)5;/h6-13,20,24,28H,14-19H2,1-5H3,(H,34,39)(H,37,38);/q;+1/p-1/t24?,28-,32?;/m1./s1
• InChIKey: PCMZXRCXNBTYIS-CFYBYMFOSA-M
• XLogP: 1.66
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate?

The IUPAC name of sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate (CID 58353847) is sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate.

What is the SMILES notation for sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate?

The canonical SMILES for sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate is CC(C)[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.[Na+].

What is the InChIKey of sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate?

The InChIKey is PCMZXRCXNBTYIS-CFYBYMFOSA-M. The full InChI is InChI=1S/C32H40FN3O4.Na/c1-20(2)28(22-6-8-23(9-7-22)29(39)34-19-16-26(37)38)36-30(40)27(21-10-12-25(33)13-11-21)35-32(36)17-14-24(15-18-32)31(3,4)5;/h6-13,20,24,28H,14-19H2,1-5H3,(H,34,39)(H,37,38);/q;+1/p-1/t24?,28-,32?;/m1./s1.

What are the key properties of sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate?

sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate has a molecular weight of 571.67 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58353847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).