lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H37LiN2O4S — CID 20699290

IUPAClithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOc1cc(C)cc(CN(Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)c2ccccc2)c1.[Li+]
InChIInChI=1S/C35H38N2O4S.Li/c1-24-18-27(20-29(19-24)41-3)23-37(28-11-6-5-7-12-28)22-26-14-15-31(32(21-26)30-13-9-8-10-25(30)2)34(38)36-33(35(39)40)16-17-42-4;/h5-15,18-21,33H,16-17,22-23H2,1-4H3,(H,36,38)(H,39,40);/q;+1/p-1
InChIKeyMWGFHGLZFNVMKW-UHFFFAOYSA-M
MW588.70 g/mol
LogP2.79
Rot. Bonds13

About lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699290) has the molecular formula C35H37LiN2O4S and a molecular weight of 588.70 g/mol. Its IUPAC name is lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699290
Molecular FormulaC35H37LiN2O4S
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Namelithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOc1cc(C)cc(CN(Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)c2ccccc2)c1.[Li+]
InChIInChI=1S/C35H38N2O4S.Li/c1-24-18-27(20-29(19-24)41-3)23-37(28-11-6-5-7-12-28)22-26-14-15-31(32(21-26)30-13-9-8-10-25(30)2)34(38)36-33(35(39)40)16-17-42-4;/h5-15,18-21,33H,16-17,22-23H2,1-4H3,(H,36,38)(H,39,40);/q;+1/p-1
InChIKeyMWGFHGLZFNVMKW-UHFFFAOYSA-M
XLogP2.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]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
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699370
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698991
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
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
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699290) is lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COc1cc(C)cc(CN(Cc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)c2ccccc2)c1.[Li+].
What is the InChIKey of lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MWGFHGLZFNVMKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N2O4S.Li/c1-24-18-27(20-29(19-24)41-3)23-37(28-11-6-5-7-12-28)22-26-14-15-31(32(21-26)30-13-9-8-10-25(30)2)34(38)36-33(35(39)40)16-17-42-4;/h5-15,18-21,33H,16-17,22-23H2,1-4H3,(H,36,38)(H,39,40);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 588.70 g/mol, XLogP of 2.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).