2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide

C33H45BrN4O7 — CID 67139795

About 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide

2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide (PubChem CID 67139795) has the molecular formula C33H45BrN4O7 and a molecular weight of 689.65 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide
• PubChem CID: 67139795
• Molecular Formula: C33H45BrN4O7
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.25
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC(C)C(=O)O)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H44N4O7.BrH/c1-8-43-28-15-21-17-37(30(34)23(21)16-24(28)31(39)35-6)18-27(38)20-13-25(33(3,4)5)29(42-7)26(14-20)36-11-9-22(10-12-36)44-19(2)32(40)41;/h13-16,19,22,34H,8-12,17-18H2,1-7H3,(H,35,39)(H,40,41);1H/b34-30-
• InChIKey: LTXGWIFUGUFMMW-NKSCCWAASA-N
• XLogP: 4.81
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide (CID 67139795) is 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC(C)C(=O)O)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide?

The InChIKey is LTXGWIFUGUFMMW-NKSCCWAASA-N. The full InChI is InChI=1S/C33H44N4O7.BrH/c1-8-43-28-15-21-17-37(30(34)23(21)16-24(28)31(39)35-6)18-27(38)20-13-25(33(3,4)5)29(42-7)26(14-20)36-11-9-22(10-12-36)44-19(2)32(40)41;/h13-16,19,22,34H,8-12,17-18H2,1-7H3,(H,35,39)(H,40,41);1H/b34-30-;.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide?

2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide has a molecular weight of 689.65 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]oxypropanoic acid;hydrobromide is sourced from PubChem (CID 67139795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).