4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide

C29H32N4O6S2 — CID 68887924

About 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide

4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 68887924) has the molecular formula C29H32N4O6S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
• PubChem CID: 68887924
• Molecular Formula: C29H32N4O6S2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.18
• IUPAC Name: 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2cccs2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2cccc[n+]2[O-])cc1
• InChI: InChI=1S/C29H32N4O6S2/c1-29(2,3)20-11-9-19(10-12-20)27(35)30-22(17-21-7-6-16-40-21)28(36)31-15-13-23-26(31)24(34)18-33(23)41(38,39)25-8-4-5-14-32(25)37/h4-12,14,16,22-23,26H,13,15,17-18H2,1-3H3,(H,30,35)
• InChIKey: WEFPXLPRSLZIKQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 130.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide (CID 68887924) is 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(Cc2cccs2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2cccc[n+]2[O-])cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?

The InChIKey is WEFPXLPRSLZIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2/c1-29(2,3)20-11-9-19(10-12-20)27(35)30-22(17-21-7-6-16-40-21)28(36)31-15-13-23-26(31)24(34)18-33(23)41(38,39)25-8-4-5-14-32(25)37/h4-12,14,16,22-23,26H,13,15,17-18H2,1-3H3,(H,30,35).

What are the key properties of 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide?

4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 596.73 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 68887924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).