5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

C29H37BrN4O6 — CID 67139119

About 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (PubChem CID 67139119) has the molecular formula C29H37BrN4O6 and a molecular weight of 617.54 g/mol. Its IUPAC name is 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
• PubChem CID: 67139119
• Molecular Formula: C29H37BrN4O6
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.19
• IUPAC Name: 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCCC(=O)O)cc(N2CCCC2)c1
• InChI: InChI=1S/C29H36N4O6.BrH/c1-3-38-26-14-20-17-33(28(30)23(20)16-24(26)29(37)31-2)18-25(34)19-12-21(32-9-5-6-10-32)15-22(13-19)39-11-7-4-8-27(35)36;/h12-16,30H,3-11,17-18H2,1-2H3,(H,31,37)(H,35,36);1H/b30-28-
• InChIKey: LICMWJLBCRPDAE-QIRPVNSRSA-N
• XLogP: 4.28
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	4.28
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 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (CID 67139119) is 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.

What is the SMILES notation for 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The canonical SMILES for 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCCC(=O)O)cc(N2CCCC2)c1.

What is the InChIKey of 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The InChIKey is LICMWJLBCRPDAE-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H36N4O6.BrH/c1-3-38-26-14-20-17-33(28(30)23(20)16-24(26)29(37)31-2)18-25(34)19-12-21(32-9-5-6-10-32)15-22(13-19)39-11-7-4-8-27(35)36;/h12-16,30H,3-11,17-18H2,1-2H3,(H,31,37)(H,35,36);1H/b30-28-;.

What are the key properties of 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide has a molecular weight of 617.54 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).