lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate

C32H32LiNO5S2 — CID 100961429

IUPAClithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate
SMILESCSCC[C@H](/N=C(\[O-])c1ccc(COCc2ccc(-c3ccc(SC)cc3)o2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C32H33NO5S2.Li/c1-21-6-4-5-7-26(21)28-18-22(8-14-27(28)31(34)33-29(32(35)36)16-17-39-2)19-37-20-24-11-15-30(38-24)23-9-12-25(40-3)13-10-23;/h4-15,18,29H,16-17,19-20H2,1-3H3,(H,33,34)(H,35,36);/q;+1/p-1/t29-;/m0./s1
InChIKeyZDPUFIWRLCGOGH-JMAPEOGHSA-M
MW581.69 g/mol
LogP3.68
Rot. Bonds13

About lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate

lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate (PubChem CID 100961429) has the molecular formula C32H32LiNO5S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate.

Molecular Properties

Compound Namelithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate
PubChem CID100961429
Molecular FormulaC32H32LiNO5S2
Molecular Weight581.69 g/mol
Exact Mass581.19
IUPAC Namelithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate
SMILESCSCC[C@H](/N=C(\[O-])c1ccc(COCc2ccc(-c3ccc(SC)cc3)o2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C32H33NO5S2.Li/c1-21-6-4-5-7-26(21)28-18-22(8-14-27(28)31(34)33-29(32(35)36)16-17-39-2)19-37-20-24-11-15-30(38-24)23-9-12-25(40-3)13-10-23;/h4-15,18,29H,16-17,19-20H2,1-3H3,(H,33,34)(H,35,36);/q;+1/p-1/t29-;/m0./s1
InChIKeyZDPUFIWRLCGOGH-JMAPEOGHSA-M
XLogP3.68
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281958
(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-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931100
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
lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281784
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949204
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225689
lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305

Frequently Asked Questions

What is the IUPAC name of lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate?
The IUPAC name of lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate (CID 100961429) is lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate.
What is the SMILES notation for lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate?
The canonical SMILES for lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate is CSCC[C@H](/N=C(\[O-])c1ccc(COCc2ccc(-c3ccc(SC)cc3)o2)cc1-c1ccccc1C)C(=O)O.[Li+].
What is the InChIKey of lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate?
The InChIKey is ZDPUFIWRLCGOGH-JMAPEOGHSA-M. The full InChI is InChI=1S/C32H33NO5S2.Li/c1-21-6-4-5-7-26(21)28-18-22(8-14-27(28)31(34)33-29(32(35)36)16-17-39-2)19-37-20-24-11-15-30(38-24)23-9-12-25(40-3)13-10-23;/h4-15,18,29H,16-17,19-20H2,1-3H3,(H,33,34)(H,35,36);/q;+1/p-1/t29-;/m0./s1.
What are the key properties of lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate?
lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate has a molecular weight of 581.69 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate is sourced from PubChem (CID 100961429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).