5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

C31H41BrN4O4 — CID 69462928

About 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (PubChem CID 69462928) has the molecular formula C31H41BrN4O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
• PubChem CID: 69462928
• Molecular Formula: C31H41BrN4O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 612.23
• IUPAC Name: 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H40N4O4.BrH/c1-31(2,3)23-16-22(17-25(34-13-5-6-14-34)29(23)39-15-7-4-8-27(37)38)26(36)19-35-18-21-11-12-24(20-9-10-20)33-28(21)30(35)32;/h11-12,16-17,20,32H,4-10,13-15,18-19H2,1-3H3,(H,37,38);1H/b32-30-
• InChIKey: YITFQMSCNKKJKP-GWLNUVCFSA-N
• XLogP: 6.09
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	6.09
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-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (CID 69462928) is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.

What is the SMILES notation for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The canonical SMILES for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

The InChIKey is YITFQMSCNKKJKP-GWLNUVCFSA-N. The full InChI is InChI=1S/C31H40N4O4.BrH/c1-31(2,3)23-16-22(17-25(34-13-5-6-14-34)29(23)39-15-7-4-8-27(37)38)26(36)19-35-18-21-11-12-24(20-9-10-20)33-28(21)30(35)32;/h11-12,16-17,20,32H,4-10,13-15,18-19H2,1-3H3,(H,37,38);1H/b32-30-;.

What are the key properties of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?

5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide has a molecular weight of 613.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 69462928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).