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

C28H29FN4O4S2 — CID 56993376

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O4S2/c1-38-14-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)37-25(27-31-12-15-39-27)17-33-13-11-30-18-33/h3-4,6-9,11-13,15-16,18,24-25H,2,5,10,14,17H2,1H3,(H,32,34)(H,35,36)/t24-,25?/m0/s1
InChIKeyHGQQKTSMZMYFEF-SKCDSABHSA-N
MW568.70 g/mol
LogP5.02
Rot. Bonds14

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 56993376) has the molecular formula C28H29FN4O4S2 and a molecular weight of 568.70 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID56993376
Molecular FormulaC28H29FN4O4S2
Molecular Weight568.70 g/mol
Exact Mass568.16
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O4S2/c1-38-14-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)37-25(27-31-12-15-39-27)17-33-13-11-30-18-33/h3-4,6-9,11-13,15-16,18,24-25H,2,5,10,14,17H2,1H3,(H,32,34)(H,35,36)/t24-,25?/m0/s1
InChIKeyHGQQKTSMZMYFEF-SKCDSABHSA-N
XLogP5.02
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 56993376) is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HGQQKTSMZMYFEF-SKCDSABHSA-N. The full InChI is InChI=1S/C28H29FN4O4S2/c1-38-14-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)37-25(27-31-12-15-39-27)17-33-13-11-30-18-33/h3-4,6-9,11-13,15-16,18,24-25H,2,5,10,14,17H2,1H3,(H,32,34)(H,35,36)/t24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 568.70 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 56993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).