3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide

C26H33BrN4O5 — CID 67138486

About 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide

3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide (PubChem CID 67138486) has the molecular formula C26H33BrN4O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
• PubChem CID: 67138486
• Molecular Formula: C26H33BrN4O5
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.16
• IUPAC Name: 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(=O)NCCC(=O)O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H32N4O5.BrH/c1-6-17-8-7-15-13-30(24(27)22(15)29-17)14-20(31)16-11-18(25(34)28-10-9-21(32)33)23(35-5)19(12-16)26(2,3)4;/h7-8,11-12,27H,6,9-10,13-14H2,1-5H3,(H,28,34)(H,32,33);1H/b27-24-
• InChIKey: GIHKQLBWNRJXQJ-XLKZBTFOSA-N
• XLogP: 3.76
• TPSA: 132.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide?

The IUPAC name of 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide (CID 67138486) is 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide.

What is the SMILES notation for 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide?

The canonical SMILES for 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(=O)NCCC(=O)O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide?

The InChIKey is GIHKQLBWNRJXQJ-XLKZBTFOSA-N. The full InChI is InChI=1S/C26H32N4O5.BrH/c1-6-17-8-7-15-13-30(24(27)22(15)29-17)14-20(31)16-11-18(25(34)28-10-9-21(32)33)23(35-5)19(12-16)26(2,3)4;/h7-8,11-12,27H,6,9-10,13-14H2,1-5H3,(H,28,34)(H,32,33);1H/b27-24-;.

What are the key properties of 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide?

3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide has a molecular weight of 561.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide is sourced from PubChem (CID 67138486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).