lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C30H27ClF2LiNO5S — CID 173281784

IUPAClithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O.[H-].[Li+]
InChIInChI=1S/C30H26ClF2NO5S.Li.H/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19;;/h2-11,14-15,27H,12-13,16-17H2,1H3,(H,34,35)(H,36,37);;/q;+1;-1
InChIKeyUAPMKLOFDDTMRM-UHFFFAOYSA-N
MW594.01 g/mol
LogP4.31
Rot. Bonds12

About lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281784) has the molecular formula C30H27ClF2LiNO5S and a molecular weight of 594.01 g/mol. Its IUPAC name is lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173281784
Molecular FormulaC30H27ClF2LiNO5S
Molecular Weight594.01 g/mol
Exact Mass593.14
IUPAC Namelithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O.[H-].[Li+]
InChIInChI=1S/C30H26ClF2NO5S.Li.H/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19;;/h2-11,14-15,27H,12-13,16-17H2,1H3,(H,34,35)(H,36,37);;/q;+1;-1
InChIKeyUAPMKLOFDDTMRM-UHFFFAOYSA-N
XLogP4.31
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225689
lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281958
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014003
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281648
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931100
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;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281784) is lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is UAPMKLOFDDTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2NO5S.Li.H/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19;;/h2-11,14-15,27H,12-13,16-17H2,1H3,(H,34,35)(H,36,37);;/q;+1;-1.
What are the key properties of lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 594.01 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).