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

C29H31FN4O6S2 — CID 57245973

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCn1ccnc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c1)c1nccs1
InChIInChI=1S/C29H31FN4O6S2/c1-34-14-12-31-26(34)18-25(28-32-13-15-41-28)40-22-10-7-20(6-3-19-4-8-21(30)9-5-19)23(17-22)27(35)33-24(29(36)37)11-16-42(2,38)39/h4-5,7-10,12-15,17,24-25H,3,6,11,16,18H2,1-2H3,(H,33,35)(H,36,37)/t24-,25?/m0/s1
InChIKeyOASKEXJFKQBYEX-SKCDSABHSA-N
MW614.72 g/mol
LogP3.78
Rot. Bonds14

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 57245973) has the molecular formula C29H31FN4O6S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID57245973
Molecular FormulaC29H31FN4O6S2
Molecular Weight614.72 g/mol
Exact Mass614.17
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCn1ccnc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c1)c1nccs1
InChIInChI=1S/C29H31FN4O6S2/c1-34-14-12-31-26(34)18-25(28-32-13-15-41-28)40-22-10-7-20(6-3-19-4-8-21(30)9-5-19)23(17-22)27(35)33-24(29(36)37)11-16-42(2,38)39/h4-5,7-10,12-15,17,24-25H,3,6,11,16,18H2,1-2H3,(H,33,35)(H,36,37)/t24-,25?/m0/s1
InChIKeyOASKEXJFKQBYEX-SKCDSABHSA-N
XLogP3.78
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 57245973) is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid is Cn1ccnc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c1)c1nccs1.
What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is OASKEXJFKQBYEX-SKCDSABHSA-N. The full InChI is InChI=1S/C29H31FN4O6S2/c1-34-14-12-31-26(34)18-25(28-32-13-15-41-28)40-22-10-7-20(6-3-19-4-8-21(30)9-5-19)23(17-22)27(35)33-24(29(36)37)11-16-42(2,38)39/h4-5,7-10,12-15,17,24-25H,3,6,11,16,18H2,1-2H3,(H,33,35)(H,36,37)/t24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 614.72 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(1-methylimidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 57245973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).