lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C37H39LiN2O4S — CID 20699370

IUPAClithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCC(=O)c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)cc1.[Li+]
InChIInChI=1S/C37H40N2O4S.Li/c1-4-10-35(40)29-16-18-30(19-17-29)39(24-27-12-6-5-7-13-27)25-28-15-20-32(33(23-28)31-14-9-8-11-26(31)2)36(41)38-34(37(42)43)21-22-44-3;/h5-9,11-20,23,34H,4,10,21-22,24-25H2,1-3H3,(H,38,41)(H,42,43);/q;+1/p-1
InChIKeyBWJSBXXWINJREV-UHFFFAOYSA-M
MW614.74 g/mol
LogP3.46
Rot. Bonds15

About lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699370) has the molecular formula C37H39LiN2O4S and a molecular weight of 614.74 g/mol. Its IUPAC name is lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699370
Molecular FormulaC37H39LiN2O4S
Molecular Weight614.74 g/mol
Exact Mass614.28
IUPAC Namelithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCC(=O)c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)cc1.[Li+]
InChIInChI=1S/C37H40N2O4S.Li/c1-4-10-35(40)29-16-18-30(19-17-29)39(24-27-12-6-5-7-13-27)25-28-15-20-32(33(23-28)31-14-9-8-11-26(31)2)36(41)38-34(37(42)43)21-22-44-3;/h5-9,11-20,23,34H,4,10,21-22,24-25H2,1-3H3,(H,38,41)(H,42,43);/q;+1/p-1
InChIKeyBWJSBXXWINJREV-UHFFFAOYSA-M
XLogP3.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698991
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699368
methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699370) is lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCCC(=O)c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)cc1.[Li+].
What is the InChIKey of lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BWJSBXXWINJREV-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40N2O4S.Li/c1-4-10-35(40)29-16-18-30(19-17-29)39(24-27-12-6-5-7-13-27)25-28-15-20-32(33(23-28)31-14-9-8-11-26(31)2)36(41)38-34(37(42)43)21-22-44-3;/h5-9,11-20,23,34H,4,10,21-22,24-25H2,1-3H3,(H,38,41)(H,42,43);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 614.74 g/mol, XLogP of 3.46, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).