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

C30H36N4O4 — CID 67138182

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

5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid (PubChem CID 67138182) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid
• PubChem CID: 67138182
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CCC#N)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O4/c1-30(2,3)23-16-22(15-20(7-6-13-31)28(23)38-14-5-4-8-26(36)37)25(35)18-34-17-21-11-12-24(19-9-10-19)33-27(21)29(34)32/h11-12,15-16,19,32H,4-10,14,17-18H2,1-3H3,(H,36,37)/b32-29-
• InChIKey: LUTFZJPXTDDXHC-OVXWJCGASA-N
• XLogP: 5.37
• TPSA: 127.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid (CID 67138182) is 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid.

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

The canonical SMILES for 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CCC#N)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is LUTFZJPXTDDXHC-OVXWJCGASA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)23-16-22(15-20(7-6-13-31)28(23)38-14-5-4-8-26(36)37)25(35)18-34-17-21-11-12-24(19-9-10-19)33-27(21)29(34)32/h11-12,15-16,19,32H,4-10,14,17-18H2,1-3H3,(H,36,37)/b32-29-.

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

5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid has a molecular weight of 516.64 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid is sourced from PubChem (CID 67138182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).