lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C32H32ClLiN2O4S — CID 173224904

IUPAClithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CCc2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C32H31ClN2O4S.Li.H/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;;/h3-10,13-16,19-20,28H,11-12,17-18H2,1-2H3,(H,35,36)(H,37,38);;/q;+1;-1/t28-;;/m0../s1
InChIKeyJCONWFHQFWJRHR-ZXVJYWQYSA-N
MW583.08 g/mol
LogP4.34
Rot. Bonds12

About lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173224904) has the molecular formula C32H32ClLiN2O4S and a molecular weight of 583.08 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173224904
Molecular FormulaC32H32ClLiN2O4S
Molecular Weight583.08 g/mol
Exact Mass582.19
IUPAC Namelithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CCc2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C32H31ClN2O4S.Li.H/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;;/h3-10,13-16,19-20,28H,11-12,17-18H2,1-2H3,(H,35,36)(H,37,38);;/q;+1;-1/t28-;;/m0../s1
InChIKeyJCONWFHQFWJRHR-ZXVJYWQYSA-N
XLogP4.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.08
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20623262
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665
lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281503
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173224904) is lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(CCc2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is JCONWFHQFWJRHR-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H31ClN2O4S.Li.H/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;;/h3-10,13-16,19-20,28H,11-12,17-18H2,1-2H3,(H,35,36)(H,37,38);;/q;+1;-1/t28-;;/m0../s1.
What are the key properties of lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 583.08 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173224904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).