5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

C29H35BrN4O6 — CID 67136949

About 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67136949) has the molecular formula C29H35BrN4O6 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
• PubChem CID: 67136949
• Molecular Formula: C29H35BrN4O6
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.17
• IUPAC Name: 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCCCCC(=O)O)c(C(C)(C)C#N)c1
• InChI: InChI=1S/C29H34N4O6.BrH/c1-5-38-25-13-19-15-33(27(31)20(19)14-21(25)28(37)32-4)16-23(34)18-9-10-24(22(12-18)29(2,3)17-30)39-11-7-6-8-26(35)36;/h9-10,12-14,31H,5-8,11,15-16H2,1-4H3,(H,32,37)(H,35,36);1H/b31-27-
• InChIKey: UIKLPBIRWCOHSU-MQUSPYSDSA-N
• XLogP: 4.48
• TPSA: 152.81 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	615.53
LogP ≤ 5	4.48
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-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67136949) is 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

What is the SMILES notation for 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The canonical SMILES for 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCCCCC(=O)O)c(C(C)(C)C#N)c1.

What is the InChIKey of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The InChIKey is UIKLPBIRWCOHSU-MQUSPYSDSA-N. The full InChI is InChI=1S/C29H34N4O6.BrH/c1-5-38-25-13-19-15-33(27(31)20(19)14-21(25)28(37)32-4)16-23(34)18-9-10-24(22(12-18)29(2,3)17-30)39-11-7-6-8-26(35)36;/h9-10,12-14,31H,5-8,11,15-16H2,1-4H3,(H,32,37)(H,35,36);1H/b31-27-;.

What are the key properties of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 615.53 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67136949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).