4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid

C32H41N3O9 — CID 67139314

About 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid

4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid (PubChem CID 67139314) has the molecular formula C32H41N3O9 and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid
• PubChem CID: 67139314
• Molecular Formula: C32H41N3O9
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.28
• IUPAC Name: 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(=O)O)c(OCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H41N3O9/c1-6-42-25-15-20-17-35(30(33)21(20)16-22(25)31(41)34-5)18-24(36)19-13-23(32(2,3)4)29(44-12-8-10-28(39)40)26(14-19)43-11-7-9-27(37)38/h13-16,33H,6-12,17-18H2,1-5H3,(H,34,41)(H,37,38)(H,39,40)/b33-30-
• InChIKey: CWCISALTHANMPK-MEIHLTSWSA-N
• XLogP: 4.25
• TPSA: 175.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid (CID 67139314) is 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(=O)O)c(OCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid?

The InChIKey is CWCISALTHANMPK-MEIHLTSWSA-N. The full InChI is InChI=1S/C32H41N3O9/c1-6-42-25-15-20-17-35(30(33)21(20)16-22(25)31(41)34-5)18-24(36)19-13-23(32(2,3)4)29(44-12-8-10-28(39)40)26(14-19)43-11-7-9-27(37)38/h13-16,33H,6-12,17-18H2,1-5H3,(H,34,41)(H,37,38)(H,39,40)/b33-30-.

What are the key properties of 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid?

4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid has a molecular weight of 611.69 g/mol, XLogP of 4.25, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid is sourced from PubChem (CID 67139314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).