[(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate

C29H33FN6O6 — CID 67574777

About [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate

[(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate (PubChem CID 67574777) has the molecular formula C29H33FN6O6 and a molecular weight of 580.62 g/mol. Its IUPAC name is [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate
• PubChem CID: 67574777
• Molecular Formula: C29H33FN6O6
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.24
• IUPAC Name: [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate
• SMILES: CCC(Oc1ccc(-c2noc(C(C)C)n2)cc1)c1nc(-c2ccc(C(=O)N[C@H](CC)COC(=O)CN)c(F)c2)no1
• InChI: InChI=1S/C29H33FN6O6/c1-5-19(15-39-24(37)14-31)32-27(38)21-12-9-18(13-22(21)30)26-34-29(42-36-26)23(6-2)40-20-10-7-17(8-11-20)25-33-28(16(3)4)41-35-25/h7-13,16,19,23H,5-6,14-15,31H2,1-4H3,(H,32,38)/t19-,23?/m1/s1
• InChIKey: HTTNVZDXXASBDR-HWYAHNCWSA-N
• XLogP: 4.59
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate?

The IUPAC name of [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate (CID 67574777) is [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate.

What is the SMILES notation for [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate?

The canonical SMILES for [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate is CCC(Oc1ccc(-c2noc(C(C)C)n2)cc1)c1nc(-c2ccc(C(=O)N[C@H](CC)COC(=O)CN)c(F)c2)no1.

What is the InChIKey of [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate?

The InChIKey is HTTNVZDXXASBDR-HWYAHNCWSA-N. The full InChI is InChI=1S/C29H33FN6O6/c1-5-19(15-39-24(37)14-31)32-27(38)21-12-9-18(13-22(21)30)26-34-29(42-36-26)23(6-2)40-20-10-7-17(8-11-20)25-33-28(16(3)4)41-35-25/h7-13,16,19,23H,5-6,14-15,31H2,1-4H3,(H,32,38)/t19-,23?/m1/s1.

What are the key properties of [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate?

[(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate has a molecular weight of 580.62 g/mol, XLogP of 4.59, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate is sourced from PubChem (CID 67574777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).