dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)

C48H54F2Li2N4O10P2 — CID 139606083

IUPACdilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
SMILESCC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/2C24H28FN2O5P.2Li/c2*1-16(2)23-21(12-13-33(31,32)15-20(28)14-22(29)30)27(19-10-8-18(25)9-11-19)24(26-23)17-6-4-3-5-7-17;;/h2*3-11,16,20,28H,12-15H2,1-2H3,(H,29,30)(H,31,32);;/q;;2*+1/p-2/t2*20-;;/m00../s1
InChIKeyKQCLLUPWENXKGW-ZNLKIPMLSA-L
MW960.80 g/mol
LogP0.24
Rot. Bonds20

About dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)

dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate) (PubChem CID 139606083) has the molecular formula C48H54F2Li2N4O10P2 and a molecular weight of 960.80 g/mol. Its IUPAC name is dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate).

Molecular Properties

Compound Namedilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
PubChem CID139606083
Molecular FormulaC48H54F2Li2N4O10P2
Molecular Weight960.80 g/mol
Exact Mass960.36
IUPAC Namedilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
SMILESCC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/2C24H28FN2O5P.2Li/c2*1-16(2)23-21(12-13-33(31,32)15-20(28)14-22(29)30)27(19-10-8-18(25)9-11-19)24(26-23)17-6-4-3-5-7-17;;/h2*3-11,16,20,28H,12-15H2,1-2H3,(H,29,30)(H,31,32);;/q;;2*+1/p-2/t2*20-;;/m00../s1
InChIKeyKQCLLUPWENXKGW-ZNLKIPMLSA-L
XLogP0.24
TPSA230.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.80
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dilithium bis((3S)-4-[2-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
CID 139606091
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54574705
3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enenitrile
CID 5046845
(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 70060496
sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773198
4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471328
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831927
methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate
CID 67757299
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23684885
(3R,5R)-7-[4-[[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773064

Frequently Asked Questions

What is the IUPAC name of dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)?
The IUPAC name of dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate) (CID 139606083) is dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate).
What is the SMILES notation for dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)?
The canonical SMILES for dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate) is CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCP(=O)(O)C[C@@H](O)CC(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)?
The InChIKey is KQCLLUPWENXKGW-ZNLKIPMLSA-L. The full InChI is InChI=1S/2C24H28FN2O5P.2Li/c2*1-16(2)23-21(12-13-33(31,32)15-20(28)14-22(29)30)27(19-10-8-18(25)9-11-19)24(26-23)17-6-4-3-5-7-17;;/h2*3-11,16,20,28H,12-15H2,1-2H3,(H,29,30)(H,31,32);;/q;;2*+1/p-2/t2*20-;;/m00../s1.
What are the key properties of dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)?
dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate) has a molecular weight of 960.80 g/mol, XLogP of 0.24, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis((3S)-4-[2-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate) is sourced from PubChem (CID 139606083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).