lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C29H39LiN2O3S — CID 23679292

IUPAClithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C29H40N2O3S.Li/c1-21-9-7-8-12-24(21)26-19-23(20-31(2)17-15-22-10-5-4-6-11-22)13-14-25(26)28(32)30-27(29(33)34)16-18-35-3;/h7-9,12-14,19,22,27H,4-6,10-11,15-18,20H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1/t27-;/m0./s1
InChIKeyDAPPZJLHLSFSFA-YCBFMBTMSA-M
MW502.65 g/mol
LogP1.67
Rot. Bonds12

About lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23679292) has the molecular formula C29H39LiN2O3S and a molecular weight of 502.65 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23679292
Molecular FormulaC29H39LiN2O3S
Molecular Weight502.65 g/mol
Exact Mass502.28
IUPAC Namelithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C29H40N2O3S.Li/c1-21-9-7-8-12-24(21)26-19-23(20-31(2)17-15-22-10-5-4-6-11-22)13-14-25(26)28(32)30-27(29(33)34)16-18-35-3;/h7-9,12-14,19,22,27H,4-6,10-11,15-18,20H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1/t27-;/m0./s1
InChIKeyDAPPZJLHLSFSFA-YCBFMBTMSA-M
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579545
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10601855
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651501
lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679850
lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23692723
lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23702108
H-Cpa-Gly-Gly-Phe-Met-OH
CID 11250396

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23679292) is lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DAPPZJLHLSFSFA-YCBFMBTMSA-M. The full InChI is InChI=1S/C29H40N2O3S.Li/c1-21-9-7-8-12-24(21)26-19-23(20-31(2)17-15-22-10-5-4-6-11-22)13-14-25(26)28(32)30-27(29(33)34)16-18-35-3;/h7-9,12-14,19,22,27H,4-6,10-11,15-18,20H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1/t27-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 502.65 g/mol, XLogP of 1.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23679292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).