lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C35H44LiNO5S2 — CID 173282447

IUPAClithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C35H43NO5S2.Li.H/c1-25-11-9-10-16-30(25)32-24-27(18-20-31(32)34(37)36-33(35(38)39)21-22-42-2)23-29(19-17-26-12-5-3-6-13-26)43(40,41)28-14-7-4-8-15-28;;/h4,7-11,14-16,18,20,24,26,29,33H,3,5-6,12-13,17,19,21-23H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t29?,33-;;/m0../s1
InChIKeyRUWPHBSJKYLSPH-QQLCWKIPSA-N
MW629.81 g/mol
LogP4.46
Rot. Bonds14

About lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173282447) has the molecular formula C35H44LiNO5S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173282447
Molecular FormulaC35H44LiNO5S2
Molecular Weight629.81 g/mol
Exact Mass629.28
IUPAC Namelithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCC[C@H](NC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C35H43NO5S2.Li.H/c1-25-11-9-10-16-30(25)32-24-27(18-20-31(32)34(37)36-33(35(38)39)21-22-42-2)23-29(19-17-26-12-5-3-6-13-26)43(40,41)28-14-7-4-8-15-28;;/h4,7-11,14-16,18,20,24,26,29,33H,3,5-6,12-13,17,19,21-23H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t29?,33-;;/m0../s1
InChIKeyRUWPHBSJKYLSPH-QQLCWKIPSA-N
XLogP4.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.81
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282446
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
lithium;2-[[4-[[3-cyclohexyl-1-(1,3-oxazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281770
lithium;2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282005
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
CID 70229467
CID 70229467
(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;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173282447) is lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is RUWPHBSJKYLSPH-QQLCWKIPSA-N. The full InChI is InChI=1S/C35H43NO5S2.Li.H/c1-25-11-9-10-16-30(25)32-24-27(18-20-31(32)34(37)36-33(35(38)39)21-22-42-2)23-29(19-17-26-12-5-3-6-13-26)43(40,41)28-14-7-4-8-15-28;;/h4,7-11,14-16,18,20,24,26,29,33H,3,5-6,12-13,17,19,21-23H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t29?,33-;;/m0../s1.
What are the key properties of lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 629.81 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173282447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).