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

C33H40ClFN3NaO4 — CID 58353390

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

sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate (PubChem CID 58353390) has the molecular formula C33H40ClFN3NaO4 and a molecular weight of 620.14 g/mol. Its IUPAC name is sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate
• PubChem CID: 58353390
• Molecular Formula: C33H40ClFN3NaO4
• Molecular Weight: 620.14 g/mol
• Exact Mass: 619.26
• IUPAC Name: sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)CC)CC2.[Na+]
• InChI: InChI=1S/C33H41ClFN3O4.Na/c1-5-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-26(35)25(34)20-23)37-33(38)17-14-24(15-18-33)32(3,4)6-2;/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40);/q;+1/p-1/t24?,27-,33?;/m1./s1
• InChIKey: YZOATXMKHMHAQW-RRZVAIKBSA-M
• XLogP: 2.85
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.14
LogP ≤ 5	2.85
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)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate?

The IUPAC name of sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate (CID 58353390) is sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate.

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

The canonical SMILES for sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate is CCC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)CC)CC2.[Na+].

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

The InChIKey is YZOATXMKHMHAQW-RRZVAIKBSA-M. The full InChI is InChI=1S/C33H41ClFN3O4.Na/c1-5-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-26(35)25(34)20-23)37-33(38)17-14-24(15-18-33)32(3,4)6-2;/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40);/q;+1/p-1/t24?,27-,33?;/m1./s1.

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

sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate has a molecular weight of 620.14 g/mol, XLogP of 2.85, 11 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)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).