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

C31H36Cl2N3NaO4 — CID 58353482

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

sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (PubChem CID 58353482) has the molecular formula C31H36Cl2N3NaO4 and a molecular weight of 608.54 g/mol. Its IUPAC name is sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
• PubChem CID: 58353482
• Molecular Formula: C31H36Cl2N3NaO4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.20
• IUPAC Name: sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
• SMILES: CCC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C31H37Cl2N3O4.Na/c1-5-30(3,4)23-10-13-31(14-11-23)35-27(22-16-24(32)18-25(33)17-22)29(40)36(31)19(2)20-6-8-21(9-7-20)28(39)34-15-12-26(37)38;/h6-9,16-19,23H,5,10-15H2,1-4H3,(H,34,39)(H,37,38);/q;+1/p-1/t19-,23?,31?;/m1./s1
• InChIKey: FHWKRAZAGAALLQ-VTWGWUCESA-M
• XLogP: 2.58
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	2.58
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-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?

The IUPAC name of sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (CID 58353482) is sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

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

The canonical SMILES for sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is CCC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+].

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

The InChIKey is FHWKRAZAGAALLQ-VTWGWUCESA-M. The full InChI is InChI=1S/C31H37Cl2N3O4.Na/c1-5-30(3,4)23-10-13-31(14-11-23)35-27(22-16-24(32)18-25(33)17-22)29(40)36(31)19(2)20-6-8-21(9-7-20)28(39)34-15-12-26(37)38;/h6-9,16-19,23H,5,10-15H2,1-4H3,(H,34,39)(H,37,38);/q;+1/p-1/t19-,23?,31?;/m1./s1.

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

sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate has a molecular weight of 608.54 g/mol, XLogP of 2.58, 9 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-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58353482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).