6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid

C31H42N4O6 — CID 67137415

About 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid

6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid (PubChem CID 67137415) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid
• PubChem CID: 67137415
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid
• SMILES: [H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OCCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H42N4O6/c1-7-40-26-15-20-17-35(29(32)21(20)16-22(26)30(33)39)18-25(36)19-13-23(31(2,3)4)28(24(14-19)34(5)6)41-12-10-8-9-11-27(37)38/h13-16,32H,7-12,17-18H2,1-6H3,(H2,33,39)(H,37,38)/b32-29-
• InChIKey: SJTOMTGYMOGMEF-OVXWJCGASA-N
• XLogP: 4.60
• TPSA: 146.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid?

The IUPAC name of 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid (CID 67137415) is 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid.

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

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

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

The InChIKey is SJTOMTGYMOGMEF-OVXWJCGASA-N. The full InChI is InChI=1S/C31H42N4O6/c1-7-40-26-15-20-17-35(29(32)21(20)16-22(26)30(33)39)18-25(36)19-13-23(31(2,3)4)28(24(14-19)34(5)6)41-12-10-8-9-11-27(37)38/h13-16,32H,7-12,17-18H2,1-6H3,(H2,33,39)(H,37,38)/b32-29-.

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

6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid has a molecular weight of 566.70 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid is sourced from PubChem (CID 67137415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).