4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

C29H43N3O5 — CID 68888051

About 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 68888051) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 68888051
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H43N3O5/c1-17(2)14-21(30-26(35)19-8-10-20(11-9-19)29(5,6)7)27(36)31-13-12-22-25(31)24(34)16-32(22)28(37)23(33)15-18(3)4/h8-11,17-18,21-23,25,33H,12-16H2,1-7H3,(H,30,35)
• InChIKey: AQFDHELAIKEFHX-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 68888051) is 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is AQFDHELAIKEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-17(2)14-21(30-26(35)19-8-10-20(11-9-19)29(5,6)7)27(36)31-13-12-22-25(31)24(34)16-32(22)28(37)23(33)15-18(3)4/h8-11,17-18,21-23,25,33H,12-16H2,1-7H3,(H,30,35).

What are the key properties of 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 513.68 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 68888051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).