methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate

C32H33F2N3O4S — CID 57176847

IUPACmethyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(OC(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C32H33F2N3O4S/c1-40-32(39)29(15-18-42-2)36-31(38)28-19-27(14-9-23(28)6-3-22-4-10-25(33)11-5-22)41-30(20-37-17-16-35-21-37)24-7-12-26(34)13-8-24/h4-5,7-14,16-17,19,21,29-30H,3,6,15,18,20H2,1-2H3,(H,36,38)/t29-,30?/m0/s1
InChIKeyPLJBTBZJDFCJPL-UFXYQILXSA-N
MW593.70 g/mol
LogP5.79
Rot. Bonds14

About methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57176847) has the molecular formula C32H33F2N3O4S and a molecular weight of 593.70 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57176847
Molecular FormulaC32H33F2N3O4S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Namemethyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(OC(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C32H33F2N3O4S/c1-40-32(39)29(15-18-42-2)36-31(38)28-19-27(14-9-23(28)6-3-22-4-10-25(33)11-5-22)41-30(20-37-17-16-35-21-37)24-7-12-26(34)13-8-24/h4-5,7-14,16-17,19,21,29-30H,3,6,15,18,20H2,1-2H3,(H,36,38)/t29-,30?/m0/s1
InChIKeyPLJBTBZJDFCJPL-UFXYQILXSA-N
XLogP5.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57303165
2-[2-(4-fluorophenyl)ethyl]-5-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 70157303
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 157331376
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
CID 154122611
propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57122840
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568
(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
CID 70210704
(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70155529
2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 70130758
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59117380

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57176847) is methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1cc(OC(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PLJBTBZJDFCJPL-UFXYQILXSA-N. The full InChI is InChI=1S/C32H33F2N3O4S/c1-40-32(39)29(15-18-42-2)36-31(38)28-19-27(14-9-23(28)6-3-22-4-10-25(33)11-5-22)41-30(20-37-17-16-35-21-37)24-7-12-26(34)13-8-24/h4-5,7-14,16-17,19,21,29-30H,3,6,15,18,20H2,1-2H3,(H,36,38)/t29-,30?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 593.70 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57176847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).