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

C28H37BrN4O6 — CID 69458902

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

2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide (PubChem CID 69458902) has the molecular formula C28H37BrN4O6 and a molecular weight of 605.53 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
• PubChem CID: 69458902
• Molecular Formula: C28H37BrN4O6
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C)c(OCC)c(C)c2CN1CC(=O)c1cc(C(=O)NC(C)C(=O)O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H36N4O6.BrH/c1-9-38-23-14(2)19-12-32(25(29)22(19)30-15(23)3)13-21(33)17-10-18(26(34)31-16(4)27(35)36)24(37-8)20(11-17)28(5,6)7;/h10-11,16,29H,9,12-13H2,1-8H3,(H,31,34)(H,35,36);1H/b29-25-
• InChIKey: UCEHARJQZDLZMB-PKPTZPFZSA-N
• XLogP: 4.21
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide (CID 69458902) is 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide.

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

The canonical SMILES for 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C)c(OCC)c(C)c2CN1CC(=O)c1cc(C(=O)NC(C)C(=O)O)c(OC)c(C(C)(C)C)c1.

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

The InChIKey is UCEHARJQZDLZMB-PKPTZPFZSA-N. The full InChI is InChI=1S/C28H36N4O6.BrH/c1-9-38-23-14(2)19-12-32(25(29)22(19)30-15(23)3)13-21(33)17-10-18(26(34)31-16(4)27(35)36)24(37-8)20(11-17)28(5,6)7;/h10-11,16,29H,9,12-13H2,1-8H3,(H,31,34)(H,35,36);1H/b29-25-;.

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

2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide has a molecular weight of 605.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide is sourced from PubChem (CID 69458902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).