[1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate

C26H29N3O7 — CID 90450096

About [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate

[1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate (PubChem CID 90450096) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate
• PubChem CID: 90450096
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(CN(C)C4CC(OC(=O)O)(OC(=O)O)C4)cc3)no2)cc1
• InChI: InChI=1S/C26H29N3O7/c1-16(2)12-17-4-10-20(11-5-17)23-27-22(28-36-23)19-8-6-18(7-9-19)15-29(3)21-13-26(14-21,34-24(30)31)35-25(32)33/h4-11,16,21H,12-15H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: ANXUJGINYPQVFK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate?

The IUPAC name of [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate (CID 90450096) is [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate.

What is the SMILES notation for [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate?

The canonical SMILES for [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate is CC(C)Cc1ccc(-c2nc(-c3ccc(CN(C)C4CC(OC(=O)O)(OC(=O)O)C4)cc3)no2)cc1.

What is the InChIKey of [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate?

The InChIKey is ANXUJGINYPQVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-16(2)12-17-4-10-20(11-5-17)23-27-22(28-36-23)19-8-6-18(7-9-19)15-29(3)21-13-26(14-21,34-24(30)31)35-25(32)33/h4-11,16,21H,12-15H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate?

[1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate has a molecular weight of 495.53 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate is sourced from PubChem (CID 90450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).