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

C33H42BrN5O4 — CID 67138055

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

5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67138055) has the molecular formula C33H42BrN5O4 and a molecular weight of 652.63 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
• PubChem CID: 67138055
• Molecular Formula: C33H42BrN5O4
• Molecular Weight: 652.63 g/mol
• Exact Mass: 651.24
• IUPAC Name: 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(CC#N)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H41N5O4.BrH/c1-33(2,3)25-16-24(28(39)20-38-19-23-9-10-26(22-7-8-22)36-30(23)32(38)35)17-27(37-14-12-21(18-37)11-13-34)31(25)42-15-5-4-6-29(40)41;/h9-10,16-17,21-22,35H,4-8,11-12,14-15,18-20H2,1-3H3,(H,40,41);1H/b35-32-
• InChIKey: NIGGNRNAHKVWAF-KCOKEDLUSA-N
• XLogP: 6.23
• TPSA: 130.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67138055) is 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.

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

The canonical SMILES for 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(CC#N)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is NIGGNRNAHKVWAF-KCOKEDLUSA-N. The full InChI is InChI=1S/C33H41N5O4.BrH/c1-33(2,3)25-16-24(28(39)20-38-19-23-9-10-26(22-7-8-22)36-30(23)32(38)35)17-27(37-14-12-21(18-37)11-13-34)31(25)42-15-5-4-6-29(40)41;/h9-10,16-17,21-22,35H,4-8,11-12,14-15,18-20H2,1-3H3,(H,40,41);1H/b35-32-;.

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

5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 652.63 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).