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

C31H37ClN3NaO4 — CID 58352941

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

sodium 3-[[4-[(1R)-1-[2-(3-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate (PubChem CID 58352941) has the molecular formula C31H37ClN3NaO4 and a molecular weight of 574.10 g/mol. Its IUPAC name is sodium 3-[[4-[(1R)-1-[2-(3-chlorophenyl)-3-oxo-8-propan-2-yl-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-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate
• PubChem CID: 58352941
• Molecular Formula: C31H37ClN3NaO4
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.24
• IUPAC Name: sodium 3-[[4-[(1R)-1-[2-(3-chlorophenyl)-3-oxo-8-propan-2-yl-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(c2cccc(Cl)c2)=NC12CCC(C(C)C)CC2.[Na+]
• InChI: InChI=1S/C31H38ClN3O4.Na/c1-4-6-26(22-9-11-23(12-10-22)29(38)33-18-15-27(36)37)35-30(39)28(24-7-5-8-25(32)19-24)34-31(35)16-13-21(14-17-31)20(2)3;/h5,7-12,19-21,26H,4,6,13-18H2,1-3H3,(H,33,38)(H,36,37);/q;+1/p-1/t21?,26-,31?;/m1./s1
• InChIKey: UFSQYGWXVOZKBW-YKXKGKOASA-M
• XLogP: 1.93
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	1.93
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-chlorophenyl)-3-oxo-8-propan-2-yl-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-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate (CID 58352941) is sodium 3-[[4-[(1R)-1-[2-(3-chlorophenyl)-3-oxo-8-propan-2-yl-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-chlorophenyl)-3-oxo-8-propan-2-yl-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-chlorophenyl)-3-oxo-8-propan-2-yl-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(c2cccc(Cl)c2)=NC12CCC(C(C)C)CC2.[Na+].

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

The InChIKey is UFSQYGWXVOZKBW-YKXKGKOASA-M. The full InChI is InChI=1S/C31H38ClN3O4.Na/c1-4-6-26(22-9-11-23(12-10-22)29(38)33-18-15-27(36)37)35-30(39)28(24-7-5-8-25(32)19-24)34-31(35)16-13-21(14-17-31)20(2)3;/h5,7-12,19-21,26H,4,6,13-18H2,1-3H3,(H,33,38)(H,36,37);/q;+1/p-1/t21?,26-,31?;/m1./s1.

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

sodium 3-[[4-[(1R)-1-[2-(3-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate has a molecular weight of 574.10 g/mol, XLogP of 1.93, 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-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58352941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).