methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate

C26H28N2O3S — CID 23436154

IUPACmethyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CCc2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-9,12-13,15,17-18,24H,10-11,14,16H2,1-2H3,(H,28,29)
InChIKeyUGJXOYAVMDBJCV-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.56
Rot. Bonds10

About methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate (PubChem CID 23436154) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
PubChem CID23436154
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CCc2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-9,12-13,15,17-18,24H,10-11,14,16H2,1-2H3,(H,28,29)
InChIKeyUGJXOYAVMDBJCV-UHFFFAOYSA-N
XLogP4.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
CID 158635102
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
CID 158663105
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate (CID 23436154) is methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CCc2cccnc2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The InChIKey is UGJXOYAVMDBJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-31-26(30)24(14-16-32-2)28-25(29)22-13-12-19(10-11-20-7-6-15-27-18-20)17-23(22)21-8-4-3-5-9-21/h3-9,12-13,15,17-18,24H,10-11,14,16H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate has a molecular weight of 448.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 23436154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).