ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate

C32H40N4O6 — CID 67140136

About ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate

ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate (PubChem CID 67140136) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate
• PubChem CID: 67140136
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(COC(CC#N)CC(=O)OCC)cc(C(C)(C)C)c1
• InChI: InChI=1S/C32H40N4O6/c1-7-40-28-14-22-17-36(30(34)25(22)16-26(28)31(39)35-6)18-27(37)21-11-20(12-23(13-21)32(3,4)5)19-42-24(9-10-33)15-29(38)41-8-2/h11-14,16,24,34H,7-9,15,17-19H2,1-6H3,(H,35,39)/b34-30-
• InChIKey: GFBBXLALZYJRNF-BVNFUTIRSA-N
• XLogP: 4.52
• TPSA: 141.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate?

The IUPAC name of ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate (CID 67140136) is ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate.

What is the SMILES notation for ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate?

The canonical SMILES for ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(COC(CC#N)CC(=O)OCC)cc(C(C)(C)C)c1.

What is the InChIKey of ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate?

The InChIKey is GFBBXLALZYJRNF-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-7-40-28-14-22-17-36(30(34)25(22)16-26(28)31(39)35-6)18-27(37)21-11-20(12-23(13-21)32(3,4)5)19-42-24(9-10-33)15-29(38)41-8-2/h11-14,16,24,34H,7-9,15,17-19H2,1-6H3,(H,35,39)/b34-30-.

What are the key properties of ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate?

ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate has a molecular weight of 576.69 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl]methoxy]-4-cyanobutanoate is sourced from PubChem (CID 67140136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).