4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide

C25H28N4O6S — CID 87957328

About 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide

4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide (PubChem CID 87957328) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide
• PubChem CID: 87957328
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide
• SMILES: Cc1ccc(C(=O)NCCCCC(=O)N2CCC3C2C(=O)CN3S(=O)(=O)C(=O)c2ccccn2)cc1
• InChI: InChI=1S/C25H28N4O6S/c1-17-8-10-18(11-9-17)24(32)27-14-5-3-7-22(31)28-15-12-20-23(28)21(30)16-29(20)36(34,35)25(33)19-6-2-4-13-26-19/h2,4,6,8-11,13,20,23H,3,5,7,12,14-16H2,1H3,(H,27,32)
• InChIKey: SCWQUCXMHVOMKC-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide?

The IUPAC name of 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide (CID 87957328) is 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide.

What is the SMILES notation for 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide?

The canonical SMILES for 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide is Cc1ccc(C(=O)NCCCCC(=O)N2CCC3C2C(=O)CN3S(=O)(=O)C(=O)c2ccccn2)cc1.

What is the InChIKey of 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide?

The InChIKey is SCWQUCXMHVOMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-17-8-10-18(11-9-17)24(32)27-14-5-3-7-22(31)28-15-12-20-23(28)21(30)16-29(20)36(34,35)25(33)19-6-2-4-13-26-19/h2,4,6,8-11,13,20,23H,3,5,7,12,14-16H2,1H3,(H,27,32).

What are the key properties of 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide?

4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-oxo-5-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentyl]benzamide is sourced from PubChem (CID 87957328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).