lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C25H27BrLiNO5S — CID 173281146

IUPAClithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(Br)o1.[H-].[Li+]
InChIInChI=1S/C25H26BrNO5S.Li.H/c1-15-6-4-5-7-17(15)19-14-16(23(31-2)21-10-11-22(26)32-21)8-9-18(19)24(28)27-20(25(29)30)12-13-33-3;;/h4-11,14,20,23H,12-13H2,1-3H3,(H,27,28)(H,29,30);;/q;+1;-1
InChIKeyNLIQWUYWIWTNBD-UHFFFAOYSA-N
MW540.41 g/mol
LogP2.81
Rot. Bonds10

About lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281146) has the molecular formula C25H27BrLiNO5S and a molecular weight of 540.41 g/mol. Its IUPAC name is lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173281146
Molecular FormulaC25H27BrLiNO5S
Molecular Weight540.41 g/mol
Exact Mass539.10
IUPAC Namelithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(Br)o1.[H-].[Li+]
InChIInChI=1S/C25H26BrNO5S.Li.H/c1-15-6-4-5-7-17(15)19-14-16(23(31-2)21-10-11-22(26)32-21)8-9-18(19)24(28)27-20(25(29)30)12-13-33-3;;/h4-11,14,20,23H,12-13H2,1-3H3,(H,27,28)(H,29,30);;/q;+1;-1
InChIKeyNLIQWUYWIWTNBD-UHFFFAOYSA-N
XLogP2.81
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Related Compounds

lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281776
lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305
lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014227
lithium;hydride;2-[[4-[methoxy(thiophen-3-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282004
lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281736
lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014012
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281146) is lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(Br)o1.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is NLIQWUYWIWTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5S.Li.H/c1-15-6-4-5-7-17(15)19-14-16(23(31-2)21-10-11-22(26)32-21)8-9-18(19)24(28)27-20(25(29)30)12-13-33-3;;/h4-11,14,20,23H,12-13H2,1-3H3,(H,27,28)(H,29,30);;/q;+1;-1.
What are the key properties of lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 540.41 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).