4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide

C31H43BrN4O6 — CID 69459895

About 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide

4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide (PubChem CID 69459895) has the molecular formula C31H43BrN4O6 and a molecular weight of 647.61 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide
• PubChem CID: 69459895
• Molecular Formula: C31H43BrN4O6
• Molecular Weight: 647.61 g/mol
• Exact Mass: 646.24
• IUPAC Name: 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CC)c(OCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H42N4O6.BrH/c1-8-34(7)24-14-19(13-23(31(3,4)5)28(24)41-12-10-11-27(37)38)25(36)18-35-17-20-15-26(40-9-2)22(30(39)33-6)16-21(20)29(35)32;/h13-16,32H,8-12,17-18H2,1-7H3,(H,33,39)(H,37,38);1H/b32-29-
• InChIKey: QNDCJOSCKWKIJR-ILHCEFDCSA-N
• XLogP: 5.04
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	5.04
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 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide?

The IUPAC name of 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide (CID 69459895) is 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide.

What is the SMILES notation for 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide?

The canonical SMILES for 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CC)c(OCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide?

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

What are the key properties of 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide?

4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide has a molecular weight of 647.61 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 69459895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).