2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate

C28H29N5O7 — CID 67439546

About 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate (PubChem CID 67439546) has the molecular formula C28H29N5O7 and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate
• PubChem CID: 67439546
• Molecular Formula: C28H29N5O7
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate
• SMILES: Cc1nc(-c2ccc(C(=O)Oc3ccc([N+]4(C(=O)[O-])C=CN=C4CCN(C)C(=O)OC(C)(C)C)cc3)cc2)no1
• InChI: InChI=1S/C28H29N5O7/c1-18-30-24(31-40-18)19-6-8-20(9-7-19)25(34)38-22-12-10-21(11-13-22)33(27(36)37)17-15-29-23(33)14-16-32(5)26(35)39-28(2,3)4/h6-13,15,17H,14,16H2,1-5H3
• InChIKey: IQNDEPMLVZEYJO-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 147.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate?

The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate (CID 67439546) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate.

What is the SMILES notation for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate?

The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate is Cc1nc(-c2ccc(C(=O)Oc3ccc([N+]4(C(=O)[O-])C=CN=C4CCN(C)C(=O)OC(C)(C)C)cc3)cc2)no1.

What is the InChIKey of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate?

The InChIKey is IQNDEPMLVZEYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7/c1-18-30-24(31-40-18)19-6-8-20(9-7-19)25(34)38-22-12-10-21(11-13-22)33(27(36)37)17-15-29-23(33)14-16-32(5)26(35)39-28(2,3)4/h6-13,15,17H,14,16H2,1-5H3.

What are the key properties of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate?

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67439546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).