tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate

C32H37FN4O4S2 — CID 57163699

IUPACtert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37FN4O4S2/c1-32(2,3)41-31(39)27(13-17-42-4)36-29(38)26-19-25(12-9-23(26)8-5-22-6-10-24(33)11-7-22)40-28(30-35-15-18-43-30)20-37-16-14-34-21-37/h6-7,9-12,14-16,18-19,21,27-28H,5,8,13,17,20H2,1-4H3,(H,36,38)/t27-,28?/m0/s1
InChIKeyBPWJCZOINCRLCY-MBMZGMDYSA-N
MW624.80 g/mol
LogP6.28
Rot. Bonds14

About tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate

tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57163699) has the molecular formula C32H37FN4O4S2 and a molecular weight of 624.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57163699
Molecular FormulaC32H37FN4O4S2
Molecular Weight624.80 g/mol
Exact Mass624.22
IUPAC Nametert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37FN4O4S2/c1-32(2,3)41-31(39)27(13-17-42-4)36-29(38)26-19-25(12-9-23(26)8-5-22-6-10-24(33)11-7-22)40-28(30-35-15-18-43-30)20-37-16-14-34-21-37/h6-7,9-12,14-16,18-19,21,27-28H,5,8,13,17,20H2,1-4H3,(H,36,38)/t27-,28?/m0/s1
InChIKeyBPWJCZOINCRLCY-MBMZGMDYSA-N
XLogP6.28
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57163699) is tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BPWJCZOINCRLCY-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H37FN4O4S2/c1-32(2,3)41-31(39)27(13-17-42-4)36-29(38)26-19-25(12-9-23(26)8-5-22-6-10-24(33)11-7-22)40-28(30-35-15-18-43-30)20-37-16-14-34-21-37/h6-7,9-12,14-16,18-19,21,27-28H,5,8,13,17,20H2,1-4H3,(H,36,38)/t27-,28?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate?
tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 624.80 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57163699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).