sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate

C31H36ClFN3NaO4 — CID 58352893

About sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate

sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate (PubChem CID 58352893) has the molecular formula C31H36ClFN3NaO4 and a molecular weight of 592.09 g/mol. Its IUPAC name is sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate
• PubChem CID: 58352893
• Molecular Formula: C31H36ClFN3NaO4
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.23
• IUPAC Name: sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate
• SMILES: CCCC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CC(C)CC(C)C2.[Na+]
• InChI: InChI=1S/C31H37ClFN3O4.Na/c1-4-5-6-26(21-7-9-22(10-8-21)29(39)34-14-13-27(37)38)36-30(40)28(23-11-12-25(33)24(32)16-23)35-31(36)17-19(2)15-20(3)18-31;/h7-12,16,19-20,26H,4-6,13-15,17-18H2,1-3H3,(H,34,39)(H,37,38);/q;+1/p-1/t19?,20?,26-,31?;/m1./s1
• InChIKey: ARLFFZCSQISCMX-DOOWKGHHSA-M
• XLogP: 2.07
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate?

The IUPAC name of sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate (CID 58352893) is sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate.

What is the SMILES notation for sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate?

The canonical SMILES for sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate is CCCC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CC(C)CC(C)C2.[Na+].

What is the InChIKey of sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate?

The InChIKey is ARLFFZCSQISCMX-DOOWKGHHSA-M. The full InChI is InChI=1S/C31H37ClFN3O4.Na/c1-4-5-6-26(21-7-9-22(10-8-21)29(39)34-14-13-27(37)38)36-30(40)28(23-11-12-25(33)24(32)16-23)35-31(36)17-19(2)15-20(3)18-31;/h7-12,16,19-20,26H,4-6,13-15,17-18H2,1-3H3,(H,34,39)(H,37,38);/q;+1/p-1/t19?,20?,26-,31?;/m1./s1.

What are the key properties of sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate?

sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate has a molecular weight of 592.09 g/mol, XLogP of 2.07, 10 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-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58352893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).