5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid

C34H45N3O7 — CID 67137397

About 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid

5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid (PubChem CID 67137397) has the molecular formula C34H45N3O7 and a molecular weight of 607.75 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid
• PubChem CID: 67137397
• Molecular Formula: C34H45N3O7
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.33
• IUPAC Name: 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC=C)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H45N3O7/c1-7-9-11-14-43-29-17-22(16-26(34(3,4)5)31(29)44-15-12-10-13-30(39)40)27(38)21-37-20-23-18-28(42-8-2)25(33(41)36-6)19-24(23)32(37)35/h7,16-19,35H,1,8-15,20-21H2,2-6H3,(H,36,41)(H,39,40)/b35-32-
• InChIKey: PKNMCMJGTWHLOW-JCUPVDEDSA-N
• XLogP: 5.74
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.74
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid?

The IUPAC name of 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid (CID 67137397) is 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid.

What is the SMILES notation for 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid?

The canonical SMILES for 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC=C)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid?

The InChIKey is PKNMCMJGTWHLOW-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H45N3O7/c1-7-9-11-14-43-29-17-22(16-26(34(3,4)5)31(29)44-15-12-10-13-30(39)40)27(38)21-37-20-23-18-28(42-8-2)25(33(41)36-6)19-24(23)32(37)35/h7,16-19,35H,1,8-15,20-21H2,2-6H3,(H,36,41)(H,39,40)/b35-32-.

What are the key properties of 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid?

5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid has a molecular weight of 607.75 g/mol, XLogP of 5.74, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid is sourced from PubChem (CID 67137397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).