sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate

C32H30Cl2N3NaO4 — CID 58353200

About sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate

sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (PubChem CID 58353200) has the molecular formula C32H30Cl2N3NaO4 and a molecular weight of 614.51 g/mol. Its IUPAC name is sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
• PubChem CID: 58353200
• Molecular Formula: C32H30Cl2N3NaO4
• Molecular Weight: 614.51 g/mol
• Exact Mass: 613.15
• IUPAC Name: sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
• SMILES: O=C([O-])CCNC(=O)c1ccc(CCN2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(c2ccccc2)CC3)cc1.[Na+]
• InChI: InChI=1S/C32H31Cl2N3O4.Na/c33-26-18-25(19-27(34)20-26)29-31(41)37(32(36-29)14-10-23(11-15-32)22-4-2-1-3-5-22)17-13-21-6-8-24(9-7-21)30(40)35-16-12-28(38)39;/h1-9,18-20,23H,10-17H2,(H,35,40)(H,38,39);/q;+1/p-1
• InChIKey: VLUCVHWUPLOIAG-UHFFFAOYSA-M
• XLogP: 1.80
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?

The IUPAC name of sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (CID 58353200) is sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

What is the SMILES notation for sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?

The canonical SMILES for sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is O=C([O-])CCNC(=O)c1ccc(CCN2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(c2ccccc2)CC3)cc1.[Na+].

What is the InChIKey of sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?

The InChIKey is VLUCVHWUPLOIAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31Cl2N3O4.Na/c33-26-18-25(19-27(34)20-26)29-31(41)37(32(36-29)14-10-23(11-15-32)22-4-2-1-3-5-22)17-13-21-6-8-24(9-7-21)30(40)35-16-12-28(38)39;/h1-9,18-20,23H,10-17H2,(H,35,40)(H,38,39);/q;+1/p-1.

What are the key properties of sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?

sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate has a molecular weight of 614.51 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58353200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).