lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C31H31ClLiNO5S — CID 173281466

IUPAClithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(COCc2occc2-c2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C31H30ClNO5S.Li.H/c1-20-5-3-4-6-24(20)27-17-21(7-12-26(27)30(34)33-28(31(35)36)14-16-39-2)18-37-19-29-25(13-15-38-29)22-8-10-23(32)11-9-22;;/h3-13,15,17,28H,14,16,18-19H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyHHERMXQOYVPBAM-UHFFFAOYSA-N
MW572.05 g/mol
LogP4.34
Rot. Bonds12

About lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281466) has the molecular formula C31H31ClLiNO5S and a molecular weight of 572.05 g/mol. Its IUPAC name is lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173281466
Molecular FormulaC31H31ClLiNO5S
Molecular Weight572.05 g/mol
Exact Mass571.18
IUPAC Namelithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(COCc2occc2-c2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C31H30ClNO5S.Li.H/c1-20-5-3-4-6-24(20)27-17-21(7-12-26(27)30(34)33-28(31(35)36)14-16-39-2)18-37-19-29-25(13-15-38-29)22-8-10-23(32)11-9-22;;/h3-13,15,17,28H,14,16,18-19H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyHHERMXQOYVPBAM-UHFFFAOYSA-N
XLogP4.34
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.05
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281466) is lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(COCc2occc2-c2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is HHERMXQOYVPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5S.Li.H/c1-20-5-3-4-6-24(20)27-17-21(7-12-26(27)30(34)33-28(31(35)36)14-16-39-2)18-37-19-29-25(13-15-38-29)22-8-10-23(32)11-9-22;;/h3-13,15,17,28H,14,16,18-19H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1.
What are the key properties of lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 572.05 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;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).