2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid

C31H41N5O3 — CID 67139200

About 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid

2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 67139200) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid
• PubChem CID: 67139200
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CN2CCN(C(CC)C(=O)O)CC2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C31H41N5O3/c1-5-26(30(38)39)35-12-10-34(11-13-35)17-20-14-23(16-24(15-20)31(2,3)4)27(37)19-36-18-22-8-9-25(21-6-7-21)33-28(22)29(36)32/h8-9,14-16,21,26,32H,5-7,10-13,17-19H2,1-4H3,(H,38,39)/b32-29-
• InChIKey: BKSFIQCNFIGLNZ-OVXWJCGASA-N
• XLogP: 4.26
• TPSA: 100.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The IUPAC name of 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid (CID 67139200) is 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid.

What is the SMILES notation for 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The canonical SMILES for 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CN2CCN(C(CC)C(=O)O)CC2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid?

The InChIKey is BKSFIQCNFIGLNZ-OVXWJCGASA-N. The full InChI is InChI=1S/C31H41N5O3/c1-5-26(30(38)39)35-12-10-34(11-13-35)17-20-14-23(16-24(15-20)31(2,3)4)27(37)19-36-18-22-8-9-25(21-6-7-21)33-28(22)29(36)32/h8-9,14-16,21,26,32H,5-7,10-13,17-19H2,1-4H3,(H,38,39)/b32-29-.

What are the key properties of 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid?

2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 531.70 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 67139200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).