4-tert-butyl-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]benzamide

C31H47N3O5 — CID 68887023

About 4-tert-butyl-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]benzamide

4-tert-butyl-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]benzamide (PubChem CID 68887023) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-tert-butyl-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]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-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]benzamide
• PubChem CID: 68887023
• Molecular Formula: C31H47N3O5
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.35
• IUPAC Name: 4-tert-butyl-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]benzamide
• SMILES: COC(CC(C)(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H47N3O5/c1-19(2)16-22(32-27(36)20-10-12-21(13-11-20)31(6,7)8)28(37)33-15-14-23-26(33)24(35)18-34(23)29(38)25(39-9)17-30(3,4)5/h10-13,19,22-23,25-26H,14-18H2,1-9H3,(H,32,36)
• InChIKey: QXJCVJBITOBYBQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-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]benzamide?

The IUPAC name of 4-tert-butyl-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]benzamide (CID 68887023) is 4-tert-butyl-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]benzamide.

What is the SMILES notation for 4-tert-butyl-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]benzamide?

The canonical SMILES for 4-tert-butyl-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]benzamide is COC(CC(C)(C)C)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-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]benzamide?

The InChIKey is QXJCVJBITOBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-19(2)16-22(32-27(36)20-10-12-21(13-11-20)31(6,7)8)28(37)33-15-14-23-26(33)24(35)18-34(23)29(38)25(39-9)17-30(3,4)5/h10-13,19,22-23,25-26H,14-18H2,1-9H3,(H,32,36).

What are the key properties of 4-tert-butyl-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]benzamide?

4-tert-butyl-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]benzamide has a molecular weight of 541.73 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-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]benzamide is sourced from PubChem (CID 68887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).