lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H35LiN2O4S — CID 20699275

IUPAClithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(C(C)=O)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H36N2O4S.Li/c1-24-10-7-8-15-30(24)32-20-27(16-17-31(32)34(39)36-33(35(40)41)18-19-42-3)23-37(22-26-11-5-4-6-12-26)29-14-9-13-28(21-29)25(2)38;/h4-17,20-21,33H,18-19,22-23H2,1-3H3,(H,36,39)(H,40,41);/q;+1/p-1
InChIKeyYOKFSKXHQIOGHN-UHFFFAOYSA-M
MW586.68 g/mol
LogP2.68
Rot. Bonds13

About lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699275) has the molecular formula C35H35LiN2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699275
Molecular FormulaC35H35LiN2O4S
Molecular Weight586.68 g/mol
Exact Mass586.25
IUPAC Namelithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(C(C)=O)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H36N2O4S.Li/c1-24-10-7-8-15-30(24)32-20-27(16-17-31(32)34(39)36-33(35(40)41)18-19-42-3)23-37(22-26-11-5-4-6-12-26)29-14-9-13-28(21-29)25(2)38;/h4-17,20-21,33H,18-19,22-23H2,1-3H3,(H,36,39)(H,40,41);/q;+1/p-1
InChIKeyYOKFSKXHQIOGHN-UHFFFAOYSA-M
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698991
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699370
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319
lithium 2-[[4-[[N-benzyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699368
lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699659
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699275) is lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(C(C)=O)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YOKFSKXHQIOGHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36N2O4S.Li/c1-24-10-7-8-15-30(24)32-20-27(16-17-31(32)34(39)36-33(35(40)41)18-19-42-3)23-37(22-26-11-5-4-6-12-26)29-14-9-13-28(21-29)25(2)38;/h4-17,20-21,33H,18-19,22-23H2,1-3H3,(H,36,39)(H,40,41);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 586.68 g/mol, XLogP of 2.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).