5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid

C30H36ClFN4O7S — CID 20651050

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 20651050) has the molecular formula C30H36ClFN4O7S and a molecular weight of 651.16 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 20651050
• Molecular Formula: C30H36ClFN4O7S
• Molecular Weight: 651.16 g/mol
• Exact Mass: 650.20
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(C2=NC(C)NO2)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)(C)C
• InChI: InChI=1S/C30H36ClFN4O7S/c1-16-33-29(43-36-16)17-9-10-24(42-5)18(11-17)12-25(38)35-27(30(2,3)4)28(41)34-22(13-26(39)40)23(37)15-44-14-19-20(31)7-6-8-21(19)32/h6-11,16,22,27,36H,12-15H2,1-5H3,(H,34,41)(H,35,38)(H,39,40)
• InChIKey: ICUUHJQNJWKYJS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.16
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid (CID 20651050) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(C2=NC(C)NO2)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)(C)C.

What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is ICUUHJQNJWKYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O7S/c1-16-33-29(43-36-16)17-9-10-24(42-5)18(11-17)12-25(38)35-27(30(2,3)4)28(41)34-22(13-26(39)40)23(37)15-44-14-19-20(31)7-6-8-21(19)32/h6-11,16,22,27,36H,12-15H2,1-5H3,(H,34,41)(H,35,38)(H,39,40).

What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid?

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 651.16 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).