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]-2-(2-methylpropylamino)acetic acid;hydrochloride

C29H34ClFN6O6 — CID 142765140

About 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]-2-(2-methylpropylamino)acetic acid;hydrochloride

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]-2-(2-methylpropylamino)acetic acid;hydrochloride (PubChem CID 142765140) has the molecular formula C29H34ClFN6O6 and a molecular weight of 617.08 g/mol. Its IUPAC name is 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]-2-(2-methylpropylamino)acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 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]-2-(2-methylpropylamino)acetic acid;hydrochloride
• PubChem CID: 142765140
• Molecular Formula: C29H34ClFN6O6
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.22
• IUPAC Name: 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]-2-(2-methylpropylamino)acetic acid;hydrochloride
• SMILES: CCC(Oc1ccc(-c2noc(C(C)C)n2)cc1)c1nc(-c2ccc(C(=O)NC(NCC(C)C)C(=O)O)c(F)c2)no1.Cl
• InChI: InChI=1S/C29H33FN6O6.ClH/c1-6-22(40-19-10-7-17(8-11-19)23-33-27(16(4)5)41-35-23)28-34-24(36-42-28)18-9-12-20(21(30)13-18)26(37)32-25(29(38)39)31-14-15(2)3;/h7-13,15-16,22,25,31H,6,14H2,1-5H3,(H,32,37)(H,38,39);1H
• InChIKey: URTOXMHSLKVJOA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 165.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 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]-2-(2-methylpropylamino)acetic acid;hydrochloride?

The IUPAC name of 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]-2-(2-methylpropylamino)acetic acid;hydrochloride (CID 142765140) is 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]-2-(2-methylpropylamino)acetic acid;hydrochloride.

What is the SMILES notation for 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]-2-(2-methylpropylamino)acetic acid;hydrochloride?

The canonical SMILES for 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]-2-(2-methylpropylamino)acetic acid;hydrochloride is CCC(Oc1ccc(-c2noc(C(C)C)n2)cc1)c1nc(-c2ccc(C(=O)NC(NCC(C)C)C(=O)O)c(F)c2)no1.Cl.

What is the InChIKey of 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]-2-(2-methylpropylamino)acetic acid;hydrochloride?

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

What are the key properties of 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]-2-(2-methylpropylamino)acetic acid;hydrochloride?

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]-2-(2-methylpropylamino)acetic acid;hydrochloride has a molecular weight of 617.08 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-(2-methylpropylamino)acetic acid;hydrochloride is sourced from PubChem (CID 142765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).