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

C35H48N4O7 — CID 69458385

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

5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid (PubChem CID 69458385) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid
• PubChem CID: 69458385
• Molecular Formula: C35H48N4O7
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.35
• IUPAC Name: 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OCC)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H48N4O7/c1-7-44-24-12-13-38(20-24)28-16-22(15-27(35(3,4)5)32(28)46-14-10-9-11-31(41)42)29(40)21-39-19-23-17-30(45-8-2)26(34(43)37-6)18-25(23)33(39)36/h15-18,24,36H,7-14,19-21H2,1-6H3,(H,37,43)(H,41,42)/b36-33-
• InChIKey: SHGGTWIGKVHJIQ-NECWGFRUSA-N
• XLogP: 5.02
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid?

The IUPAC name of 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid (CID 69458385) is 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid.

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

The canonical SMILES for 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OCC)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is SHGGTWIGKVHJIQ-NECWGFRUSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-7-44-24-12-13-38(20-24)28-16-22(15-27(35(3,4)5)32(28)46-14-10-9-11-31(41)42)29(40)21-39-19-23-17-30(45-8-2)26(34(43)37-6)18-25(23)33(39)36/h15-18,24,36H,7-14,19-21H2,1-6H3,(H,37,43)(H,41,42)/b36-33-.

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

5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid has a molecular weight of 636.79 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 69458385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).