[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C29H27N3O7 — CID 108928247

About [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928247) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
• PubChem CID: 108928247
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
• SMILES: COCCCN1C(=O)c2ccc(C(=O)NCc3ccc(NC(=O)c4cccc(OC(C)=O)c4)cc3)cc2C1=O
• InChI: InChI=1S/C29H27N3O7/c1-18(33)39-23-6-3-5-20(15-23)27(35)31-22-10-7-19(8-11-22)17-30-26(34)21-9-12-24-25(16-21)29(37)32(28(24)36)13-4-14-38-2/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: UFYYZEWMDRJCKK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?

The IUPAC name of [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928247) is [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

What is the SMILES notation for [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?

The canonical SMILES for [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is COCCCN1C(=O)c2ccc(C(=O)NCc3ccc(NC(=O)c4cccc(OC(C)=O)c4)cc3)cc2C1=O.

What is the InChIKey of [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?

The InChIKey is UFYYZEWMDRJCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-18(33)39-23-6-3-5-20(15-23)27(35)31-22-10-7-19(8-11-22)17-30-26(34)21-9-12-24-25(16-21)29(37)32(28(24)36)13-4-14-38-2/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?

[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 529.55 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).