methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C36H44ClNO4S — CID 22014277

IUPACmethyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C36H44ClNO4S/c1-25-10-7-8-15-30(25)32-22-27(16-18-31(32)35(39)38-33(20-21-43-3)36(40)41-2)24-42-34(28-13-9-14-29(37)23-28)19-17-26-11-5-4-6-12-26/h7-10,13-16,18,22-23,26,33-34H,4-6,11-12,17,19-21,24H2,1-3H3,(H,38,39)
InChIKeyHESCLRCNVVMPIP-UHFFFAOYSA-N
MW622.27 g/mol
LogP8.96
Rot. Bonds14

About methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22014277) has the molecular formula C36H44ClNO4S and a molecular weight of 622.27 g/mol. Its IUPAC name is methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22014277
Molecular FormulaC36H44ClNO4S
Molecular Weight622.27 g/mol
Exact Mass621.27
IUPAC Namemethyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C36H44ClNO4S/c1-25-10-7-8-15-30(25)32-22-27(16-18-31(32)35(39)38-33(20-21-43-3)36(40)41-2)24-42-34(28-13-9-14-29(37)23-28)19-17-26-11-5-4-6-12-26/h7-10,13-16,18,22-23,26,33-34H,4-6,11-12,17,19-21,24H2,1-3H3,(H,38,39)
InChIKeyHESCLRCNVVMPIP-UHFFFAOYSA-N
XLogP8.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.27
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium;2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282005
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl (2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948828
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
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
methyl (2S)-2-[[4-[[(2S)-1-cyclobutyloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949274
lithium;2-[[4-[[3-cyclohexyl-1-(1,3-oxazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 22014277) is methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is HESCLRCNVVMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClNO4S/c1-25-10-7-8-15-30(25)32-22-27(16-18-31(32)35(39)38-33(20-21-43-3)36(40)41-2)24-42-34(28-13-9-14-29(37)23-28)19-17-26-11-5-4-6-12-26/h7-10,13-16,18,22-23,26,33-34H,4-6,11-12,17,19-21,24H2,1-3H3,(H,38,39).
What are the key properties of methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 622.27 g/mol, XLogP of 8.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22014277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).