sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate

C32H37F3N3NaO5 — CID 58354000

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

sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate (PubChem CID 58354000) has the molecular formula C32H37F3N3NaO5 and a molecular weight of 623.65 g/mol. Its IUPAC name is sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate
• PubChem CID: 58354000
• Molecular Formula: C32H37F3N3NaO5
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.26
• IUPAC Name: sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate
• SMILES: COC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C32H38F3N3O5.Na/c1-30(2,3)23-12-15-31(16-13-23)37-27(22-6-5-7-24(18-22)32(33,34)35)29(42)38(31)19-25(43-4)20-8-10-21(11-9-20)28(41)36-17-14-26(39)40;/h5-11,18,23,25H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);/q;+1/p-1
• InChIKey: GSKSGBVEUODMSX-UHFFFAOYSA-M
• XLogP: 1.53
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate (CID 58354000) is sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate.

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

The canonical SMILES for sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate is COC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+].

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

The InChIKey is GSKSGBVEUODMSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F3N3O5.Na/c1-30(2,3)23-12-15-31(16-13-23)37-27(22-6-5-7-24(18-22)32(33,34)35)29(42)38(31)19-25(43-4)20-8-10-21(11-9-20)28(41)36-17-14-26(39)40;/h5-11,18,23,25H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);/q;+1/p-1.

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

sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate has a molecular weight of 623.65 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58354000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).