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

C31H43N5O6 — CID 67137580

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

4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid (PubChem CID 67137580) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid
• PubChem CID: 67137580
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(CC)CC)c(OCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H43N5O6/c1-8-35(9-2)22-15-19(14-21(31(4,5)6)28(22)42-13-11-12-25(38)39)23(37)18-36-17-20-16-24(41-10-3)27(30(40)33-7)34-26(20)29(36)32/h14-16,32H,8-13,17-18H2,1-7H3,(H,33,40)(H,38,39)/b32-29-
• InChIKey: LLSGXUJSXKKLIH-OVXWJCGASA-N
• XLogP: 4.25
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.25
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 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid (CID 67137580) is 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid.

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

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

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

The InChIKey is LLSGXUJSXKKLIH-OVXWJCGASA-N. The full InChI is InChI=1S/C31H43N5O6/c1-8-35(9-2)22-15-19(14-21(31(4,5)6)28(22)42-13-11-12-25(38)39)23(37)18-36-17-20-16-24(41-10-3)27(30(40)33-7)34-26(20)29(36)32/h14-16,32H,8-13,17-18H2,1-7H3,(H,33,40)(H,38,39)/b32-29-.

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

4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid has a molecular weight of 581.71 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid is sourced from PubChem (CID 67137580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).