1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

C30H37N4O7+ — CID 87284184

About 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 87284184) has the molecular formula C30H37N4O7+ and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
• PubChem CID: 87284184
• Molecular Formula: C30H37N4O7+
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc([N+]2(C(=O)O)CCCC2C(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O7/c1-6-41-25-13-18-15-33(26(31)19(18)14-20(25)27(36)32-5)16-24(35)17-9-10-22(21(12-17)30(2,3)4)34(29(39)40)11-7-8-23(34)28(37)38/h9-10,12-14,23,31H,6-8,11,15-16H2,1-5H3,(H2-,32,36,37,38,39,40)/p+1/b31-26-
• InChIKey: KEDMTGORMFLBFC-ZXPTYKNPSA-O
• XLogP: 4.00
• TPSA: 157.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?

The IUPAC name of 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (CID 87284184) is 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.

What is the SMILES notation for 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?

The canonical SMILES for 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc([N+]2(C(=O)O)CCCC2C(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?

The InChIKey is KEDMTGORMFLBFC-ZXPTYKNPSA-O. The full InChI is InChI=1S/C30H36N4O7/c1-6-41-25-13-18-15-33(26(31)19(18)14-20(25)27(36)32-5)16-24(35)17-9-10-22(21(12-17)30(2,3)4)34(29(39)40)11-7-8-23(34)28(37)38/h9-10,12-14,23,31H,6-8,11,15-16H2,1-5H3,(H2-,32,36,37,38,39,40)/p+1/b31-26-.

What are the key properties of 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?

1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 565.65 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 87284184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).