5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid

C29H35FN4O8S — CID 20651063

About 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid

5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid (PubChem CID 20651063) has the molecular formula C29H35FN4O8S and a molecular weight of 618.68 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 20651063
• Molecular Formula: C29H35FN4O8S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.22
• IUPAC Name: 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1ccc(F)cc1)C(C)OC
• InChI: InChI=1S/C29H35FN4O8S/c1-16(40-3)27(33-25(36)12-20-11-19(7-10-24(20)41-4)29-31-17(2)34-42-29)28(39)32-22(13-26(37)38)23(35)15-43-14-18-5-8-21(30)9-6-18/h5-11,16,22,25,27,33,36H,12-15H2,1-4H3,(H,32,39)(H,37,38)
• InChIKey: FBRQJIOOXGIURQ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 173.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid (CID 20651063) is 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid is COc1ccc(-c2nc(C)no2)cc1CC(O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1ccc(F)cc1)C(C)OC.

What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is FBRQJIOOXGIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O8S/c1-16(40-3)27(33-25(36)12-20-11-19(7-10-24(20)41-4)29-31-17(2)34-42-29)28(39)32-22(13-26(37)38)23(35)15-43-14-18-5-8-21(30)9-6-18/h5-11,16,22,25,27,33,36H,12-15H2,1-4H3,(H,32,39)(H,37,38).

What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid?

5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 618.68 g/mol, XLogP of 2.51, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).