6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid

C33H45N5O6 — CID 67137572

About 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid

6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid (PubChem CID 67137572) has the molecular formula C33H45N5O6 and a molecular weight of 607.75 g/mol. Its IUPAC name is 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid
• PubChem CID: 67137572
• Molecular Formula: C33H45N5O6
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.34
• IUPAC Name: 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H45N5O6/c1-6-43-26-18-22-19-38(31(34)28(22)36-29(26)32(42)35-5)20-25(39)21-16-23(33(2,3)4)30(24(17-21)37-13-9-10-14-37)44-15-11-7-8-12-27(40)41/h16-18,34H,6-15,19-20H2,1-5H3,(H,35,42)(H,40,41)/b34-31-
• InChIKey: VPUJYWHLEHXEGC-NMSHJFGGSA-N
• XLogP: 4.79
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid?

The IUPAC name of 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid (CID 67137572) is 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid?

The canonical SMILES for 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid?

The InChIKey is VPUJYWHLEHXEGC-NMSHJFGGSA-N. The full InChI is InChI=1S/C33H45N5O6/c1-6-43-26-18-22-19-38(31(34)28(22)36-29(26)32(42)35-5)20-25(39)21-16-23(33(2,3)4)30(24(17-21)37-13-9-10-14-37)44-15-11-7-8-12-27(40)41/h16-18,34H,6-15,19-20H2,1-5H3,(H,35,42)(H,40,41)/b34-31-.

What are the key properties of 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid?

6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid has a molecular weight of 607.75 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid is sourced from PubChem (CID 67137572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).