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

C29H31F3N3NaO4 — CID 58352874

IUPACsodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
SMILESCC1(C)CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C29H32F3N3O4.Na/c1-27(2)12-14-28(15-13-27)34-24(21-4-3-5-22(18-21)29(30,31)32)26(39)35(28)17-11-19-6-8-20(9-7-19)25(38)33-16-10-23(36)37;/h3-9,18H,10-17H2,1-2H3,(H,33,38)(H,36,37);/q;+1/p-1
InChIKeySMNHDCBMMSNSHH-UHFFFAOYSA-M
MW565.57 g/mol
LogP0.75
Rot. Bonds8

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

sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (PubChem CID 58352874) has the molecular formula C29H31F3N3NaO4 and a molecular weight of 565.57 g/mol. Its IUPAC name is sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
PubChem CID58352874
Molecular FormulaC29H31F3N3NaO4
Molecular Weight565.57 g/mol
Exact Mass565.22
IUPAC Namesodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
SMILESCC1(C)CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C29H32F3N3O4.Na/c1-27(2)12-14-28(15-13-27)34-24(21-4-3-5-22(18-21)29(30,31)32)26(39)35(28)17-11-19-6-8-20(9-7-19)25(38)33-16-10-23(36)37;/h3-9,18H,10-17H2,1-2H3,(H,33,38)(H,36,37);/q;+1/p-1
InChIKeySMNHDCBMMSNSHH-UHFFFAOYSA-M
XLogP0.75
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The IUPAC name of sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (CID 58352874) is sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)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-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is CC1(C)CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The InChIKey is SMNHDCBMMSNSHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32F3N3O4.Na/c1-27(2)12-14-28(15-13-27)34-24(21-4-3-5-22(18-21)29(30,31)32)26(39)35(28)17-11-19-6-8-20(9-7-19)25(38)33-16-10-23(36)37;/h3-9,18H,10-17H2,1-2H3,(H,33,38)(H,36,37);/q;+1/p-1.
What are the key properties of sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate has a molecular weight of 565.57 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-[2-[8,8-dimethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58352874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).