N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

C31H41N3O5S — CID 68889250

About N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68889250) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68889250
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: COC(CC(C)(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C31H41N3O5S/c1-19(2)16-22(32-28(36)21-11-9-20(10-12-21)26-8-7-15-40-26)29(37)33-14-13-23-27(33)24(35)18-34(23)30(38)25(39-6)17-31(3,4)5/h7-12,15,19,22-23,25,27H,13-14,16-18H2,1-6H3,(H,32,36)
• InChIKey: AILIYMFLZUCRRB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68889250) is N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is COC(CC(C)(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(-c2cccs2)cc1.

What is the InChIKey of N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The InChIKey is AILIYMFLZUCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-19(2)16-22(32-28(36)21-11-9-20(10-12-21)26-8-7-15-40-26)29(37)33-14-13-23-27(33)24(35)18-34(23)30(38)25(39-6)17-31(3,4)5/h7-12,15,19,22-23,25,27H,13-14,16-18H2,1-6H3,(H,32,36).

What are the key properties of N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 567.75 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).