lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C35H37LiN2O4S — CID 173280189

IUPAClithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(C(C)=O)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C35H36N2O4S.Li.H/c1-24-9-7-8-12-30(24)32-21-27(13-18-31(32)34(39)36-33(35(40)41)19-20-42-3)23-37(22-26-10-5-4-6-11-26)29-16-14-28(15-17-29)25(2)38;;/h4-18,21,33H,19-20,22-23H2,1-3H3,(H,36,39)(H,40,41);;/q;+1;-1/t33-;;/m0../s1
InChIKeySLPNGCMPOZCWIS-NYPSMHOZSA-N
MW588.70 g/mol
LogP4.12
Rot. Bonds13

About lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173280189) has the molecular formula C35H37LiN2O4S and a molecular weight of 588.70 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173280189
Molecular FormulaC35H37LiN2O4S
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Namelithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(C(C)=O)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C35H36N2O4S.Li.H/c1-24-9-7-8-12-30(24)32-21-27(13-18-31(32)34(39)36-33(35(40)41)19-20-42-3)23-37(22-26-10-5-4-6-11-26)29-16-14-28(15-17-29)25(2)38;;/h4-18,21,33H,19-20,22-23H2,1-3H3,(H,36,39)(H,40,41);;/q;+1;-1/t33-;;/m0../s1
InChIKeySLPNGCMPOZCWIS-NYPSMHOZSA-N
XLogP4.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699370
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
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;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
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

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173280189) is lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(C(C)=O)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is SLPNGCMPOZCWIS-NYPSMHOZSA-N. The full InChI is InChI=1S/C35H36N2O4S.Li.H/c1-24-9-7-8-12-30(24)32-21-27(13-18-31(32)34(39)36-33(35(40)41)19-20-42-3)23-37(22-26-10-5-4-6-11-26)29-16-14-28(15-17-29)25(2)38;;/h4-18,21,33H,19-20,22-23H2,1-3H3,(H,36,39)(H,40,41);;/q;+1;-1/t33-;;/m0../s1.
What are the key properties of lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 588.70 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173280189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).