[1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate

C30H41N3O8 — CID 10008232

About [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate

[1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate (PubChem CID 10008232) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate
• PubChem CID: 10008232
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate
• SMILES: CCOc1cc(C(CCN(CC(C)(C)OC(=O)O)C(=O)OC(C)(C)C)N2Cc3cccc(N)c3C2=O)ccc1OC
• InChI: InChI=1S/C30H41N3O8/c1-8-39-24-16-19(12-13-23(24)38-7)22(33-17-20-10-9-11-21(31)25(20)26(33)34)14-15-32(27(35)40-29(2,3)4)18-30(5,6)41-28(36)37/h9-13,16,22H,8,14-15,17-18,31H2,1-7H3,(H,36,37)
• InChIKey: YDHPASSZPRFYKY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 140.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate?

The IUPAC name of [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate (CID 10008232) is [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate?

The canonical SMILES for [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate is CCOc1cc(C(CCN(CC(C)(C)OC(=O)O)C(=O)OC(C)(C)C)N2Cc3cccc(N)c3C2=O)ccc1OC.

What is the InChIKey of [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate?

The InChIKey is YDHPASSZPRFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-8-39-24-16-19(12-13-23(24)38-7)22(33-17-20-10-9-11-21(31)25(20)26(33)34)14-15-32(27(35)40-29(2,3)4)18-30(5,6)41-28(36)37/h9-13,16,22H,8,14-15,17-18,31H2,1-7H3,(H,36,37).

What are the key properties of [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate?

[1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate has a molecular weight of 571.67 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate is sourced from PubChem (CID 10008232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).