2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide

C33H47BrN4O5 — CID 69461493

About 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide

2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide (PubChem CID 69461493) has the molecular formula C33H47BrN4O5 and a molecular weight of 659.67 g/mol. Its IUPAC name is 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide
• PubChem CID: 69461493
• Molecular Formula: C33H47BrN4O5
• Molecular Weight: 659.67 g/mol
• Exact Mass: 658.27
• IUPAC Name: 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(CC)OC)c(OCC)cc2CN1CC(=O)c1cc(CN2CCN(CC(=O)O)CC2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C33H46N4O5.BrH/c1-7-29(41-6)27-17-26-24(16-30(27)42-8-2)19-37(32(26)34)20-28(38)23-13-22(14-25(15-23)33(3,4)5)18-35-9-11-36(12-10-35)21-31(39)40;/h13-17,29,34H,7-12,18-21H2,1-6H3,(H,39,40);1H/b34-32-
• InChIKey: ZAIGSZWDJLHHBL-ALIUJCSMSA-N
• XLogP: 5.28
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide?

The IUPAC name of 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide (CID 69461493) is 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide.

What is the SMILES notation for 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide?

The canonical SMILES for 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(CC)OC)c(OCC)cc2CN1CC(=O)c1cc(CN2CCN(CC(=O)O)CC2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide?

The InChIKey is ZAIGSZWDJLHHBL-ALIUJCSMSA-N. The full InChI is InChI=1S/C33H46N4O5.BrH/c1-7-29(41-6)27-17-26-24(16-30(27)42-8-2)19-37(32(26)34)20-28(38)23-13-22(14-25(15-23)33(3,4)5)18-35-9-11-36(12-10-35)21-31(39)40;/h13-17,29,34H,7-12,18-21H2,1-6H3,(H,39,40);1H/b34-32-;.

What are the key properties of 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide?

2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide has a molecular weight of 659.67 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide is sourced from PubChem (CID 69461493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).