2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide

C28H37BrN4O6 — CID 67138377

About 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67138377) has the molecular formula C28H37BrN4O6 and a molecular weight of 605.53 g/mol. Its IUPAC name is 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
• PubChem CID: 67138377
• Molecular Formula: C28H37BrN4O6
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H36N4O6.BrH/c1-6-37-22-12-17-14-32(26(30)18(17)13-19(22)27(31)35)15-21(33)16-10-20(28(2,3)4)25(36-5)23(11-16)38-9-7-8-24(29)34;/h10-13,30H,6-9,14-15H2,1-5H3,(H2,29,34)(H2,31,35);1H/b30-26-
• InChIKey: AHTWWEKILFBZET-AFCPYBGBSA-N
• XLogP: 3.74
• TPSA: 158.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	3.74
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 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide (CID 67138377) is 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is AHTWWEKILFBZET-AFCPYBGBSA-N. The full InChI is InChI=1S/C28H36N4O6.BrH/c1-6-37-22-12-17-14-32(26(30)18(17)13-19(22)27(31)35)15-21(33)16-10-20(28(2,3)4)25(36-5)23(11-16)38-9-7-8-24(29)34;/h10-13,30H,6-9,14-15H2,1-5H3,(H2,29,34)(H2,31,35);1H/b30-26-;.

What are the key properties of 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 605.53 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67138377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).