2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid

C29H35FN4O5 — CID 67136970

About 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid

2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid (PubChem CID 67136970) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid
• PubChem CID: 67136970
• Molecular Formula: C29H35FN4O5
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C(CC)C(=O)O)c2c1
• InChI: InChI=1S/C29H35FN4O5/c1-7-19(28(36)37)34-15-32-25-18(29(4,5)6)10-16(11-20(25)34)21(35)14-33-13-17-12-22(38-8-2)26(39-9-3)24(30)23(17)27(33)31/h10-12,15,19,31H,7-9,13-14H2,1-6H3,(H,36,37)/b31-27-
• InChIKey: DDLZQUYLHJDTDR-QVTSOHHYSA-N
• XLogP: 5.33
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?

The IUPAC name of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid (CID 67136970) is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid.

What is the SMILES notation for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?

The canonical SMILES for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C(CC)C(=O)O)c2c1.

What is the InChIKey of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?

The InChIKey is DDLZQUYLHJDTDR-QVTSOHHYSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-7-19(28(36)37)34-15-32-25-18(29(4,5)6)10-16(11-20(25)34)21(35)14-33-13-17-12-22(38-8-2)26(39-9-3)24(30)23(17)27(33)31/h10-12,15,19,31H,7-9,13-14H2,1-6H3,(H,36,37)/b31-27-.

What are the key properties of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?

2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 538.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 67136970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).