lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C33H34LiNO4S — CID 20648734

IUPAClithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCCC(O)c2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H35NO4S.Li/c1-22-8-3-6-12-27(22)29-20-23(14-17-28(29)32(36)34-30(33(37)38)18-19-39-2)9-7-13-31(35)26-16-15-24-10-4-5-11-25(24)21-26;/h3-6,8,10-12,14-17,20-21,30-31,35H,7,9,13,18-19H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyCDORDPCJTRZTLO-UHFFFAOYSA-M
MW547.65 g/mol
LogP2.48
Rot. Bonds12

About lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20648734) has the molecular formula C33H34LiNO4S and a molecular weight of 547.65 g/mol. Its IUPAC name is lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20648734
Molecular FormulaC33H34LiNO4S
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Namelithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCCC(O)c2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H35NO4S.Li/c1-22-8-3-6-12-27(22)29-20-23(14-17-28(29)32(36)34-30(33(37)38)18-19-39-2)9-7-13-31(35)26-16-15-24-10-4-5-11-25(24)21-26;/h3-6,8,10-12,14-17,20-21,30-31,35H,7,9,13,18-19H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyCDORDPCJTRZTLO-UHFFFAOYSA-M
XLogP2.48
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
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
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699222
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20648734) is lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CCCC(O)c2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CDORDPCJTRZTLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35NO4S.Li/c1-22-8-3-6-12-27(22)29-20-23(14-17-28(29)32(36)34-30(33(37)38)18-19-39-2)9-7-13-31(35)26-16-15-24-10-4-5-11-25(24)21-26;/h3-6,8,10-12,14-17,20-21,30-31,35H,7,9,13,18-19H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1.
What are the key properties of lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 547.65 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20648734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).