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

C31H46N2O3S — CID 160865524

IUPACmethane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESC.COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H42N2O3S.CH4/c1-22-10-8-9-13-25(22)27-20-24(21-32(2)18-16-23-11-6-5-7-12-23)14-15-26(27)29(33)31-28(17-19-36-4)30(34)35-3;/h8-10,13-15,20,23,28H,5-7,11-12,16-19,21H2,1-4H3,(H,31,33);1H4/t28-;/m0./s1
InChIKeySLBJGGKLPUJMDQ-JCOPYZAKSA-N
MW526.79 g/mol
LogP6.72
Rot. Bonds12

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

methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 160865524) has the molecular formula C31H46N2O3S and a molecular weight of 526.79 g/mol. Its IUPAC name is methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID160865524
Molecular FormulaC31H46N2O3S
Molecular Weight526.79 g/mol
Exact Mass526.32
IUPAC Namemethane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESC.COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H42N2O3S.CH4/c1-22-10-8-9-13-25(22)27-20-24(21-32(2)18-16-23-11-6-5-7-12-23)14-15-26(27)29(33)31-28(17-19-36-4)30(34)35-3;/h8-10,13-15,20,23,28H,5-7,11-12,16-19,21H2,1-4H3,(H,31,33);1H4/t28-;/m0./s1
InChIKeySLBJGGKLPUJMDQ-JCOPYZAKSA-N
XLogP6.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate 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

methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
CID 172865368
CID 172865368
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
CID 18361146
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 18361442
lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
CID 20699199

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 160865524) is methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is C.COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SLBJGGKLPUJMDQ-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H42N2O3S.CH4/c1-22-10-8-9-13-25(22)27-20-24(21-32(2)18-16-23-11-6-5-7-12-23)14-15-26(27)29(33)31-28(17-19-36-4)30(34)35-3;/h8-10,13-15,20,23,28H,5-7,11-12,16-19,21H2,1-4H3,(H,31,33);1H4/t28-;/m0./s1.
What are the key properties of methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 526.79 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 160865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).