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

C28H41N3O5 — CID 68890453

About 4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-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-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 68890453) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-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-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 68890453
• Molecular Formula: C28H41N3O5
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.30
• IUPAC Name: 4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CCCC(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H41N3O5/c1-7-8-22(32)27(36)31-16-23(33)24-21(31)13-14-30(24)26(35)20(15-17(2)3)29-25(34)18-9-11-19(12-10-18)28(4,5)6/h9-12,17,20-22,24,32H,7-8,13-16H2,1-6H3,(H,29,34)
• InChIKey: MRBHNLDAIZOJNX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	2.67
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-hydroxypentanoyl)-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-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 68890453) is 4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-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-hydroxypentanoyl)-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-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is CCCC(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-hydroxypentanoyl)-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 MRBHNLDAIZOJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-7-8-22(32)27(36)31-16-23(33)24-21(31)13-14-30(24)26(35)20(15-17(2)3)29-25(34)18-9-11-19(12-10-18)28(4,5)6/h9-12,17,20-22,24,32H,7-8,13-16H2,1-6H3,(H,29,34).

What are the key properties of 4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-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-hydroxypentanoyl)-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 499.65 g/mol, XLogP of 2.67, 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-hydroxypentanoyl)-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 68890453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).