(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

C29H31FN4O4S2 — CID 57303165

About (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

(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 (PubChem CID 57303165) has the molecular formula C29H31FN4O4S2 and a molecular weight of 582.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 57303165
• Molecular Formula: C29H31FN4O4S2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.18
• IUPAC Name: (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
• SMILES: CSCC[C@H](NC(=O)c1cc(OC(Cn2cnc(C)c2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C29H31FN4O4S2/c1-19-16-34(18-32-19)17-26(28-31-12-14-40-28)38-23-10-7-21(6-3-20-4-8-22(30)9-5-20)24(15-23)27(35)33-25(29(36)37)11-13-39-2/h4-5,7-10,12,14-16,18,25-26H,3,6,11,13,17H2,1-2H3,(H,33,35)(H,36,37)/t25-,26?/m0/s1
• InChIKey: LIHYLVHJTAWSKI-PMCHYTPCSA-N
• XLogP: 5.33
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSCC[C@H](NC(=O)c1cc(OC(Cn2cnc(C)c2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O.

What is the InChIKey of (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?

The InChIKey is LIHYLVHJTAWSKI-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H31FN4O4S2/c1-19-16-34(18-32-19)17-26(28-31-12-14-40-28)38-23-10-7-21(6-3-20-4-8-22(30)9-5-20)24(15-23)27(35)33-25(29(36)37)11-13-39-2/h4-5,7-10,12,14-16,18,25-26H,3,6,11,13,17H2,1-2H3,(H,33,35)(H,36,37)/t25-,26?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 582.72 g/mol, XLogP of 5.33, 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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57303165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).