2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid

C32H41N5O7 — CID 67138307

About 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid (PubChem CID 67138307) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid
• PubChem CID: 67138307
• Molecular Formula: C32H41N5O7
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.30
• IUPAC Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC#N)c(OC(CCC)C(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H41N5O7/c1-7-11-23(31(40)41)44-28-21(32(3,4)5)14-19(15-25(28)43-13-10-9-12-33)22(38)18-37-17-20-16-24(42-8-2)27(30(39)35-6)36-26(20)29(37)34/h14-16,23,34H,7-11,13,17-18H2,1-6H3,(H,35,39)(H,40,41)/b34-29-
• InChIKey: RCBNZUYTHAKPMW-BNIPGBBVSA-N
• XLogP: 4.48
• TPSA: 174.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid?

The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid (CID 67138307) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid.

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

The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC#N)c(OC(CCC)C(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is RCBNZUYTHAKPMW-BNIPGBBVSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-7-11-23(31(40)41)44-28-21(32(3,4)5)14-19(15-25(28)43-13-10-9-12-33)22(38)18-37-17-20-16-24(42-8-2)27(30(39)35-6)36-26(20)29(37)34/h14-16,23,34H,7-11,13,17-18H2,1-6H3,(H,35,39)(H,40,41)/b34-29-.

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

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid has a molecular weight of 607.71 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid is sourced from PubChem (CID 67138307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).