methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C30H33F2NO3S — CID 20649148

IUPACmethyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CC(C)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C30H33F2NO3S/c1-19(14-22-15-23(31)18-24(32)16-22)13-21-9-10-26(27(17-21)25-8-6-5-7-20(25)2)29(34)33-28(11-12-37-4)30(35)36-3/h5-10,15-19,28H,11-14H2,1-4H3,(H,33,34)
InChIKeyYEQLYMFSKZUZFP-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.39
Rot. Bonds11

About methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20649148) has the molecular formula C30H33F2NO3S and a molecular weight of 525.66 g/mol. Its IUPAC name is methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20649148
Molecular FormulaC30H33F2NO3S
Molecular Weight525.66 g/mol
Exact Mass525.21
IUPAC Namemethyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CC(C)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C30H33F2NO3S/c1-19(14-22-15-23(31)18-24(32)16-22)13-21-9-10-26(27(17-21)25-8-6-5-7-20(25)2)29(34)33-28(11-12-37-4)30(35)36-3/h5-10,15-19,28H,11-14H2,1-4H3,(H,33,34)
InChIKeyYEQLYMFSKZUZFP-UHFFFAOYSA-N
XLogP6.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl (2S)-2-[[4-[3-(butylamino)-2-cyclohexyl-3-oxopropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91057317
methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl 2-[[4-[3-(cyclohexylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699770
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59953362
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20649148) is methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CC(C)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YEQLYMFSKZUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3S/c1-19(14-22-15-23(31)18-24(32)16-22)13-21-9-10-26(27(17-21)25-8-6-5-7-20(25)2)29(34)33-28(11-12-37-4)30(35)36-3/h5-10,15-19,28H,11-14H2,1-4H3,(H,33,34).
What are the key properties of methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 525.66 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20649148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).